1-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyrazol-3-amine

• ChemBase ID: 122273
• Molecular Formular: C11H10F3N3
• Molecular Mass: 241.2124096
• Monoisotopic Mass: 241.082682
• SMILES: n1n(ccc1N)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Nc1ccn(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H10F3N3/c12-11(13,14)9-3-1-2-8(6-9)7-17-5-4-10(15)16-17/h1-6H,7H2,(H2,15,16)
• InChIKey: ZSNWDVOWQIDLIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-{[3-(trifluoromethyl)phenyl]methyl}pyrazol-3-amine
• Synonyms: 1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-3-amine

Database IDs

• PubChem SID: 162216626
• PubChem CID: 7022256

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.763101
• LogD (pH = 7.4): 2.768885
• Log P: 2.768959
• Molar Refractivity: 70.5616 cm^3
• Polarizability: 20.754684 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true