[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methanamine

• ChemBase ID: 18514
• Molecular Formular: C10H10ClN3
• Molecular Mass: 207.6595
• Monoisotopic Mass: 207.05632502
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN
• Canonical SMILES: NCc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C10H10ClN3/c11-9-3-1-7(2-4-9)10-8(5-12)6-13-14-10/h1-4,6H,5,12H2,(H,13,14)
• InChIKey: HUZOCOJYLREAJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-chlorophenyl)-1H-pyrazol-4-yl]methanamine
• IUPAC Traditional name: [3-(4-chlorophenyl)-1H-pyrazol-4-yl]methanamine
• Synonyms: 1-[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methanamine; C-[3-(4-Chloro-phenyl)-1H-pyrazol-4-yl]-methylamine

Database IDs

• CAS Number: 1020052-19-0
• MDL Number: MFCD08146630
• PubChem SID: 160981821
• PubChem CID: 16767475

CALCULATED PROPERTIES

• Acid pKa: 14.477784
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9426533
• LogD (pH = 7.4): 0.03433428
• Log P: 2.0403185
• Molar Refractivity: 57.7878 cm^3
• Polarizability: 23.319242 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false