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

• ChemBase ID: 262163
• Molecular Formular: C5H6F3N3
• Molecular Mass: 165.1164496
• Monoisotopic Mass: 165.05138187
• SMILES: c1(c(c([nH]n1)N)C)C(F)(F)F
• Canonical SMILES: Cc1c(N)[nH]nc1C(F)(F)F
• InChI: InChI=1S/C5H6F3N3/c1-2-3(5(6,7)8)10-11-4(2)9/h1H3,(H3,9,10,11)
• InChIKey: YTARZCOGKBEMSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11209017
• PubChem SID: 164318073
• PubChem CID: 11480632

CALCULATED PROPERTIES

• Acid pKa: 14.628369
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3137933
• LogD (pH = 7.4): 1.3149009
• Log P: 1.3149151
• Molar Refractivity: 34.342 cm^3
• Polarizability: 11.517549 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.255

Product Information

• Purity: 95%