5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile
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Identification
- Generic Name
- 5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile
- DrugBank Accession Number
- DB07291
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 218.642
Monoisotopic: 218.035923951 - Chemical Formula
- C10H7ClN4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UInorganic pyrophosphatase Not Available Burkholderia 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
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
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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
- Amine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Carbonitrile / Chlorobenzene / Halobenzene / Heteroaromatic compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
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
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
Property Value Source Water Solubility 0.363 mg/mL ALOGPS logP 1.9 ALOGPS logP 1.78 Chemaxon logS -2.8 ALOGPS pKa (Strongest Basic) 2.03 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 67.63 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 58.9 m3·mol-1 Chemaxon Polarizability 21.27 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.972 Caco-2 permeable + 0.7107 P-glycoprotein substrate Non-substrate 0.8874 P-glycoprotein inhibitor I Non-inhibitor 0.9593 P-glycoprotein inhibitor II Non-inhibitor 0.8379 Renal organic cation transporter Non-inhibitor 0.8124 CYP450 2C9 substrate Non-substrate 0.8622 CYP450 2D6 substrate Non-substrate 0.9038 CYP450 3A4 substrate Non-substrate 0.6089 CYP450 1A2 substrate Inhibitor 0.9053 CYP450 2C9 inhibitor Inhibitor 0.6711 CYP450 2D6 inhibitor Non-inhibitor 0.9173 CYP450 2C19 inhibitor Inhibitor 0.8906 CYP450 3A4 inhibitor Non-inhibitor 0.5842 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6392 Ames test AMES toxic 0.5941 Carcinogenicity Non-carcinogens 0.788 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3371 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9443 hERG inhibition (predictor II) Non-inhibitor 0.8797
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0gbc-6940000000-ed12fb2ab69cefde5c8c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-4d05ee469cd2f95ca60f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-397df2c2cd372d142145 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-c1d2f0c5b1dc40ee578a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0frl-0930000000-439417b7280a42c559a4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-e210e3fd9375ad73d9fc Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0ue9-9500000000-30b337f9d8c93448afed Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 142.96489 predictedDeepCCS 1.0 (2019) [M+H]+ 145.32289 predictedDeepCCS 1.0 (2019) [M+Na]+ 152.78485 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsInorganic pyrophosphatase
- 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
- 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. [Article]
Drug created at September 15, 2010 21:20 / Updated at June 12, 2020 16:52