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

• ChemBase ID: 18001
• Molecular Formular: C10H10FN3
• Molecular Mass: 191.2049032
• Monoisotopic Mass: 191.08587556
• SMILES: n1n(ccc1N)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1ccc(n1)N
• InChI: InChI=1S/C10H10FN3/c11-9-3-1-2-8(6-9)7-14-5-4-10(12)13-14/h1-6H,7H2,(H2,12,13)
• InChIKey: XOPASDJNVTZHCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 957480-06-7
• MDL Number: MFCD02254007
• PubChem SID: 160981308
• PubChem CID: 6483868

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0279546
• LogD (pH = 7.4): 2.0337384
• Log P: 2.0338125
• Molar Refractivity: 64.8043 cm^3
• Polarizability: 19.289442 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