5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile

Identification

Name
5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile
Accession Number
DB07291
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 218.642
Monoisotopic: 218.035923951
Chemical Formula
C10H7ClN4
InChI Key
WIWSALMJHPGFDY-UHFFFAOYSA-N
InChI
InChI=1S/C10H7ClN4/c11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2
IUPAC Name
5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile
SMILES
NC1=C(C=NN1C1=CC=C(Cl)C=C1)C#N

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UInorganic pyrophosphataseNot AvailableBurkholderia pseudomallei (strain 1710b)
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
639097
PubChem Substance
99443762
ChemSpider
554550
BindingDB
50242762
ChEMBL
CHEMBL460460
ZINC
ZINC000000093021
PDBe Ligand
928
PDB Entries
3ej2

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.363 mg/mLALOGPS
logP1.9ALOGPS
logP1.78ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)2.03ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area67.63 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity58.9 m3·mol-1ChemAxon
Polarizability21.27 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.972
Caco-2 permeable+0.7107
P-glycoprotein substrateNon-substrate0.8874
P-glycoprotein inhibitor INon-inhibitor0.9593
P-glycoprotein inhibitor IINon-inhibitor0.8379
Renal organic cation transporterNon-inhibitor0.8124
CYP450 2C9 substrateNon-substrate0.8622
CYP450 2D6 substrateNon-substrate0.9038
CYP450 3A4 substrateNon-substrate0.6089
CYP450 1A2 substrateInhibitor0.9053
CYP450 2C9 inhibitorInhibitor0.6711
CYP450 2D6 inhibitorNon-inhibitor0.9173
CYP450 2C19 inhibitorInhibitor0.8906
CYP450 3A4 inhibitorNon-inhibitor0.5842
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6392
Ames testAMES toxic0.5941
CarcinogenicityNon-carcinogens0.788
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3371 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9443
hERG inhibition (predictor II)Non-inhibitor0.8797
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Pyrazoles
Direct Parent
Phenylpyrazoles
Alternative Parents
Chlorobenzenes / Aryl chlorides / Heteroaromatic compounds / Nitriles / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organochlorides / Hydrocarbon derivatives
Substituents
Phenylpyrazole / Chlorobenzene / Halobenzene / Aryl chloride / Aryl halide / Monocyclic benzene moiety / Benzenoid / Heteroaromatic compound / Azacycle / Carbonitrile
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Burkholderia pseudomallei (strain 1710b)
Pharmacological action
Unknown
General Function
Magnesium ion binding
Specific Function
Not Available
Gene Name
ppa
Uniprot ID
Q3JUV5
Uniprot Name
Inorganic pyrophosphatase
Molecular Weight
19161.0 Da
References
  1. 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]

Drug created on September 15, 2010 15:20 / Updated on June 12, 2020 10:52

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