4-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 281360
• Molecular Formular: C10H10ClN3
• Molecular Mass: 207.6595
• Monoisotopic Mass: 207.05632502
• SMILES: c1(c([nH]nc1C)N)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1c(N)[nH]nc1C
• InChI: InChI=1S/C10H10ClN3/c1-6-9(10(12)14-13-6)7-3-2-4-8(11)5-7/h2-5H,1H3,(H3,12,13,14)
• InChIKey: HOORSUWNFBFXET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-(3-chlorophenyl)-5-methyl-2H-pyrazol-3-amine
• Synonyms: 4-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 62538-18-5
• MDL Number: MFCD09438994
• PubChem SID: 180666891
• PubChem CID: 12330558

CALCULATED PROPERTIES

• Acid pKa: 14.7966175
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9007034
• LogD (pH = 7.4): 1.920181
• Log P: 1.9204351
• Molar Refractivity: 58.2316 cm^3
• Polarizability: 22.840963 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.715

Product Information

• Purity: 95%