Identification
Name4-Iodopyrazole
Accession NumberDB02721  (EXPT02726)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS number3469-69-0
WeightAverage: 193.9738
Monoisotopic: 193.934091526
Chemical FormulaC3H3IN2
InChI KeyLLNQWPTUJJYTTE-UHFFFAOYSA-N
InChI
InChI=1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
IUPAC Name
4-iodo-1H-pyrazole
SMILES
IC1=CNN=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Alcohol dehydrogenase 1CProteinunknownNot AvailableHumanP00326 details
Alcohol dehydrogenase 1BProteinunknownNot AvailableHumanP00325 details
Alcohol dehydrogenase 1AProteinunknownNot AvailableHumanP07327 details
Mycocyclosin synthaseProteinunknownNot AvailableMycobacterium tuberculosisP9WPP7 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point (°C)108-110 °CPhysProp
logP1.70HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
Water Solubility11.8 mg/mLALOGPS
logP0.94ALOGPS
logP1.21ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)13.51ChemAxon
pKa (Strongest Basic)1.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.11 m3·mol-1ChemAxon
Polarizability11.73 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.982
Blood Brain Barrier+0.99
Caco-2 permeable+0.5626
P-glycoprotein substrateNon-substrate0.8808
P-glycoprotein inhibitor INon-inhibitor0.9624
P-glycoprotein inhibitor IINon-inhibitor0.988
Renal organic cation transporterNon-inhibitor0.8289
CYP450 2C9 substrateNon-substrate0.9056
CYP450 2D6 substrateNon-substrate0.8671
CYP450 3A4 substrateNon-substrate0.7463
CYP450 1A2 substrateNon-inhibitor0.602
CYP450 2C9 inhibitorNon-inhibitor0.9151
CYP450 2D6 inhibitorNon-inhibitor0.9164
CYP450 2C19 inhibitorNon-inhibitor0.8262
CYP450 3A4 inhibitorNon-inhibitor0.6713
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6295
Ames testNon AMES toxic0.7275
CarcinogenicityNon-carcinogens0.7398
BiodegradationNot ready biodegradable0.9944
Rat acute toxicity2.1593 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9176
hERG inhibition (predictor II)Non-inhibitor0.9513
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as aryl iodides. These are organic compounds containing the acyl iodide functional group.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganohalogen compounds
Sub ClassAryl halides
Direct ParentAryl iodides
Alternative ParentsPyrazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organoiodides / Hydrocarbon derivatives
SubstituentsAryl iodide / Heteroaromatic compound / Pyrazole / Azole / Azacycle / Organoheterocyclic compound / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Organonitrogen compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptorspyrazoles, organoiodine compound (CHEBI:45260 )

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Not Available
Gene Name:
ADH1C
Uniprot ID:
P00326
Molecular Weight:
39867.27 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Not Available
Gene Name:
ADH1B
Uniprot ID:
P00325
Molecular Weight:
39854.21 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Not Available
Gene Name:
ADH1A
Uniprot ID:
P07327
Molecular Weight:
39858.37 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Kind
Protein
Organism
Mycobacterium tuberculosis
Pharmacological action
unknown
General Function:
Catalyzes C-C bond formation between the carbons ortho to the phenolic hydroxyl of cyclo(L-tyr-L-tyr) (cYY) producing mycocyclosin. Can also use cyclo(L-Tyr-L-Phe) (cYF), cyclo(L-Tyr-L-Trp) (cYW) and cyclo(L-Tyr-L-3,4-dihydroxyphenylalanine) (cY-DOPA) as substrate.
Specific Function:
Carbon monoxide binding
Gene Name:
cyp121
Uniprot ID:
P9WPP7
Molecular Weight:
43255.455 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Drug created on June 13, 2005 07:24 / Updated on June 11, 2017 20:41