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

• ChemBase ID: 258452
• Molecular Formular: C10H7ClF3N3
• Molecular Mass: 261.6308896
• Monoisotopic Mass: 261.02805958
• SMILES: c1(c(c([nH]n1)N)c1ccc(cc1)Cl)C(F)(F)F
• Canonical SMILES: Clc1ccc(cc1)c1c(N)[nH]nc1C(F)(F)F
• InChI: InChI=1S/C10H7ClF3N3/c11-6-3-1-5(2-4-6)7-8(10(12,13)14)16-17-9(7)15/h1-4H,(H3,15,16,17)
• InChIKey: FITRLOBMRVIWHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09033909
• PubChem SID: 164314362
• PubChem CID: 16637324

CALCULATED PROPERTIES

• Acid pKa: 13.604103
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0527115
• LogD (pH = 7.4): 3.0527627
• Log P: 3.0527637
• Molar Refractivity: 59.2418 cm^3
• Polarizability: 22.226597 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.649

Product Information

• Purity: 95%