4-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 31830
• Molecular Formular: C11H11ClF3N3
• Molecular Mass: 277.6733496
• Monoisotopic Mass: 277.05935971
• SMILES: c1(c(c([nH]n1)N)c1ccc(cc1)C)C(F)(F)F.Cl
• Canonical SMILES: Cc1ccc(cc1)c1c(N)[nH]nc1C(F)(F)F.Cl
• InChI: InChI=1S/C11H10F3N3.ClH/c1-6-2-4-7(5-3-6)8-9(11(12,13)14)16-17-10(8)15;/h2-5H,1H3,(H3,15,16,17);1H
• InChIKey: FESMNTLHIJUPRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 4-(4-methylphenyl)-5-(trifluoromethyl)-2H-pyrazol-3-amine hydrochloride
• Synonyms: 4-p-Tolyl-5-trifluoromethyl-2H-pyrazol-3-ylamine hydrochloride

Database IDs

• MDL Number: MFCD11506617
• PubChem SID: 160995137
• PubChem CID: 46736543

CALCULATED PROPERTIES

• Acid pKa: 13.667485
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9620824
• LogD (pH = 7.4): 2.9621394
• Log P: 2.9621403
• Molar Refractivity: 59.4782 cm^3
• Polarizability: 22.005587 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