5-amino-3-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 80445
• Molecular Formular: C10H7ClN4
• Molecular Mass: 218.64238
• Monoisotopic Mass: 218.03592392
• SMILES: n1c(c2ccc(cc2)Cl)c(c([nH]1)N)C#N
• Canonical SMILES: N#Cc1c(N)[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C10H7ClN4/c11-7-3-1-6(2-4-7)9-8(5-12)10(13)15-14-9/h1-4H,(H3,13,14,15)
• InChIKey: DWFJNGUSRCQFDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 3-amino-5-(4-chlorophenyl)-2H-pyrazole-4-carbonitrile
• Synonyms: 5-Amino-3-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 42754-62-1
• MDL Number: MFCD02677738
• PubChem SID: 162067565
• PubChem CID: 2776122

CALCULATED PROPERTIES

• Acid pKa: 12.715321
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0301945
• LogD (pH = 7.4): 2.0309992
• Log P: 2.0310113
• Molar Refractivity: 58.9897 cm^3
• Polarizability: 22.918505 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%