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

• ChemBase ID: 306738
• Molecular Formular: C10H10FN3
• Molecular Mass: 191.2049032
• Monoisotopic Mass: 191.08587556
• SMILES: n1(ncc(c1)CN)c1cc(F)ccc1
• Canonical SMILES: NCc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C10H10FN3/c11-9-2-1-3-10(4-9)14-7-8(5-12)6-13-14/h1-4,6-7H,5,12H2
• InChIKey: CCPWGSMNBSDCGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1177318-23-8
• MDL Number: MFCD09971156

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5895394
• LogD (pH = 7.4): -0.31110662
• Log P: 1.3275347
• Molar Refractivity: 53.1095 cm^3
• Polarizability: 20.418499 Å^3
• Polar Surface Area: 43.84 Å^2