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

• ChemBase ID: 244078
• Molecular Formular: C11H10F3N3O
• Molecular Mass: 257.2118096
• Monoisotopic Mass: 257.07759662
• SMILES: n1(c(ccn1)N)Cc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: Nc1ccnn1Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C11H10F3N3O/c12-11(13,14)18-9-3-1-8(2-4-9)7-17-10(15)5-6-16-17/h1-6H,7,15H2
• InChIKey: YDKROERRTYCSRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09730277
• PubChem SID: 164299988
• PubChem CID: 16783565

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8136606
• LogD (pH = 7.4): 2.8170128
• Log P: 2.8170557
• Molar Refractivity: 66.598 cm^3
• Polarizability: 21.537601 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.458

Product Information

• Purity: 95%