1-[(4-fluorophenyl)methyl]-1H-pyrazol-4-amine

• ChemBase ID: 308579
• Molecular Formular: C10H10FN3
• Molecular Mass: 191.2049032
• Monoisotopic Mass: 191.08587556
• SMILES: n1(ncc(c1)N)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc(c1)N
• InChI: InChI=1S/C10H10FN3/c11-9-3-1-8(2-4-9)6-14-7-10(12)5-13-14/h1-5,7H,6,12H2
• InChIKey: HDKXWJIPADYDEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]pyrazol-4-amine
• Synonyms: 1-(4-fluorobenzyl)-1H-pyrazol-4-amine

Database IDs

• CAS Number: 514801-12-8
• MDL Number: MFCD02055804

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4393195
• LogD (pH = 7.4): 1.4393545
• Log P: 1.439355
• Molar Refractivity: 64.4908 cm^3
• Polarizability: 19.296848 Å^3
• Polar Surface Area: 43.84 Å^2