1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-amine

• ChemBase ID: 242197
• Molecular Formular: C5H6F3N3
• Molecular Mass: 165.1164496
• Monoisotopic Mass: 165.05138187
• SMILES: c1(c(cn(n1)C)N)C(F)(F)F
• Canonical SMILES: Cn1cc(c(n1)C(F)(F)F)N
• InChI: InChI=1S/C5H6F3N3/c1-11-2-3(9)4(10-11)5(6,7)8/h2H,9H2,1H3
• InChIKey: OHASPUNAEXVWEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1006436-44-7
• MDL Number: MFCD04970058
• PubChem SID: 164298107
• PubChem CID: 19620734

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8358783
• LogD (pH = 7.4): 0.83587873
• Log P: 0.83587873
• Molar Refractivity: 45.2635 cm^3
• Polarizability: 11.516777 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.606

Product Information

• Purity: 95%; 95+%