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

• ChemBase ID: 98146
• Molecular Formular: C5H6F3N3
• Molecular Mass: 165.1164496
• Monoisotopic Mass: 165.05138187
• SMILES: n1(nc(N)cc1C(F)(F)F)C
• Canonical SMILES: FC(c1cc(nn1C)N)(F)F
• InChI: InChI=1S/C5H6F3N3/c1-11-3(5(6,7)8)2-4(9)10-11/h2H,1H3,(H2,9,10)
• InChIKey: XIVVMPWSYHAGFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-methyl-5-(trifluoromethyl)pyrazol-3-amine
• Synonyms: 1-Methyl-5-(trifluoromethyl)-1H-pyrazol-3-amine; 3-Amino-1-methyl-5-(trifluoromethyl)-1H-pyrazole; 1-methyl-5-trifluoromethyl-1H-pyrazol-3-ylamine

Database IDs

• CAS Number: 149978-42-7
• PubChem SID: 162084606
• PubChem CID: 22912798

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.962299
• LogD (pH = 7.4): 0.9644594
• Log P: 0.9644871
• Molar Refractivity: 45.8265 cm^3
• Polarizability: 11.508975 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 98%