3-(difluoromethyl)-5-methyl-1H-pyrazol-4-amine hydrochloride

• ChemBase ID: 245912
• Molecular Formular: C5H8ClF2N3
• Molecular Mass: 183.5869264
• Monoisotopic Mass: 183.03748139
• SMILES: c1(n[nH]c(c1N)C)C(F)F.Cl
• Canonical SMILES: FC(c1n[nH]c(c1N)C)F.Cl
• InChI: InChI=1S/C5H7F2N3.ClH/c1-2-3(8)4(5(6)7)10-9-2;/h5H,8H2,1H3,(H,9,10);1H
• InChIKey: IDTZXEIWXSSPQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144175
• PubChem SID: 164301822
• PubChem CID: 71757824

CALCULATED PROPERTIES

• Acid pKa: 17.333721
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.1941039
• LogD (pH = 7.4): 0.19410925
• Log P: 0.1941093
• Molar Refractivity: 34.3258 cm^3
• Polarizability: 11.550007 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.228

Product Information

• Purity: 95%