1-[(4-fluorophenyl)methyl]-1H-pyrazol-3-amine

• ChemBase ID: 30529
• Molecular Formular: C10H10FN3
• Molecular Mass: 191.2049032
• Monoisotopic Mass: 191.08587556
• SMILES: n1n(ccc1N)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ccc(n1)N
• InChI: InChI=1S/C10H10FN3/c11-9-3-1-8(2-4-9)7-14-6-5-10(12)13-14/h1-6H,7H2,(H2,12,13)
• InChIKey: BRLBWYABRIQTGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]pyrazol-3-amine
• Synonyms: 1-(4-fluorobenzyl)-1H-pyrazol-3-amine; 1-(4-Fluoro-benzyl)-1H-pyrazol-3-ylamine

Database IDs

• MDL Number: MFCD02056566
• PubChem SID: 160993836
• PubChem CID: 573281

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0279543
• LogD (pH = 7.4): 2.0337384
• Log P: 2.0338125
• Molar Refractivity: 64.8043 cm^3
• Polarizability: 19.289024 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false