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Identification
NamePyrazole
Accession NumberDB02757  (EXPT02727)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
Synonyms
1,2-Diazole
External Identifiers 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
SaltsNot Available
Categories
UNII3QD5KJZ7ZJ
CAS number288-13-1
WeightAverage: 68.0773
Monoisotopic: 68.037448138
Chemical FormulaC3H4N2
InChI KeyInChIKey=WTKZEGDFNFYCGP-UHFFFAOYSA-N
InChI
InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
IUPAC Name
1H-pyrazole
SMILES
N1C=CC=N1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as pyrazoles. These are compounds containing a pyrazole ring, which is a five-member aromatic ring with two nitrogen atoms (at positions 1 and 2) and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPyrazoles
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Pyrazole
  • Azacycle
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9961
Blood Brain Barrier+0.9913
Caco-2 permeable+0.5519
P-glycoprotein substrateNon-substrate0.8788
P-glycoprotein inhibitor INon-inhibitor0.971
P-glycoprotein inhibitor IINon-inhibitor0.9881
Renal organic cation transporterNon-inhibitor0.8235
CYP450 2C9 substrateNon-substrate0.8926
CYP450 2D6 substrateNon-substrate0.8885
CYP450 3A4 substrateNon-substrate0.7921
CYP450 1A2 substrateNon-inhibitor0.8842
CYP450 2C9 inhibitorNon-inhibitor0.9203
CYP450 2D6 inhibitorNon-inhibitor0.9087
CYP450 2C19 inhibitorNon-inhibitor0.9158
CYP450 3A4 inhibitorNon-inhibitor0.8266
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7411
Ames testNon AMES toxic0.666
CarcinogenicityNon-carcinogens0.7319
BiodegradationNot ready biodegradable0.8681
Rat acute toxicity1.8599 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9263
hERG inhibition (predictor II)Non-inhibitor0.9681
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point68 °CPhysProp
boiling point187 °CPhysProp
water solubility1.94E+004 mg/L (at 25 °C)BEILSTEIN
logP0.26HANSCH,C ET AL. (1995)
pKa2.48 (at 25 °C)PERRIN,DD (1965)
Predicted Properties
PropertyValueSource
Water Solubility484.0 mg/mLALOGPS
logP0.03ALOGPS
logP0.28ChemAxon
logS0.85ALOGPS
pKa (Strongest Acidic)14.63ChemAxon
pKa (Strongest Basic)2.17ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity19.75 m3·mol-1ChemAxon
Polarizability6.53 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
References
Synthesis Reference

Norbert Rieber, Rolf Platz, Werner Fuchs, “Simultaneous preparation of pyrazole and triazoles.” U.S. Patent US4380642, issued August, 1932.

US4380642
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23