1-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 250852
• Molecular Formular: C11H11ClF3N3
• Molecular Mass: 277.6733496
• Monoisotopic Mass: 277.05935971
• SMILES: n1(c(ccn1)N)Cc1ccc(C(F)(F)F)cc1.Cl
• Canonical SMILES: Nc1ccnn1Cc1ccc(cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C11H10F3N3.ClH/c12-11(13,14)9-3-1-8(2-4-9)7-17-10(15)5-6-16-17;/h1-6H,7,15H2;1H
• InChIKey: DMWAWTWXQSMKCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 2-{[4-(trifluoromethyl)phenyl]methyl}pyrazol-3-amine hydrochloride
• Synonyms: 1-[4-(trifluoromethyl)benzyl]-1H-pyrazol-5-amine hydrochloride

Database IDs

• MDL Number: MFCD07689444
• PubChem SID: 164306762
• PubChem CID: 16266957

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2603962
• LogD (pH = 7.4): 2.2637496
• Log P: 2.2637925
• Molar Refractivity: 69.5014 cm^3
• Polarizability: 20.759647 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.123

Product Information

• Purity: 95%
• Salt Data: HCl