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

• ChemBase ID: 259977
• Molecular Formular: C10H10FN3
• Molecular Mass: 191.2049032
• Monoisotopic Mass: 191.08587556
• SMILES: n1(nc(cc1)CN)c1ccc(cc1)F
• Canonical SMILES: NCc1ccn(n1)c1ccc(cc1)F
• InChI: InChI=1S/C10H10FN3/c11-8-1-3-10(4-2-8)14-6-5-9(7-12)13-14/h1-6H,7,12H2
• InChIKey: NPLXCLIJTPVZEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21103298
• PubChem SID: 164315887
• PubChem CID: 60782155

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2297431
• LogD (pH = 7.4): 0.40569276
• Log P: 1.4090066
• Molar Refractivity: 52.5873 cm^3
• Polarizability: 20.41693 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 1.492

Product Information

• Purity: 95%