[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methanamine

• ChemBase ID: 306824
• Molecular Formular: C10H10FN3
• Molecular Mass: 191.2049032
• Monoisotopic Mass: 191.08587556
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN
• Canonical SMILES: NCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C10H10FN3/c11-9-3-1-7(2-4-9)10-8(5-12)6-13-14-10/h1-4,6H,5,12H2,(H,13,14)
• InChIKey: MPUSYMXANVWCCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-fluorophenyl)-1H-pyrazol-4-yl]methanamine
• IUPAC Traditional name: [3-(4-fluorophenyl)-1H-pyrazol-4-yl]methanamine
• Synonyms: 1-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methanamine

Database IDs

• CAS Number: 1015846-17-9
• MDL Number: MFCD09802305

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4040148
• LogD (pH = 7.4): -0.42713702
• Log P: 1.5789759
• Molar Refractivity: 53.1994 cm^3
• Polarizability: 21.094627 Å^3
• Polar Surface Area: 54.7 Å^2