1-[(2-fluorophenyl)methyl]-1H-pyrazol-3-amine

• ChemBase ID: 30534
• Molecular Formular: C10H10FN3
• Molecular Mass: 191.2049032
• Monoisotopic Mass: 191.08587556
• SMILES: n1n(ccc1N)Cc1c(F)cccc1
• Canonical SMILES: Nc1ccn(n1)Cc1ccccc1F
• InChI: InChI=1S/C10H10FN3/c11-9-4-2-1-3-8(9)7-14-6-5-10(12)13-14/h1-6H,7H2,(H2,12,13)
• InChIKey: WJLNDRKSXLMBKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]pyrazol-3-amine
• Synonyms: 1-(2-Fluoro-benzyl)-1H-pyrazol-3-ylamine

Database IDs

• CAS Number: 895929-38-1
• MDL Number: MFCD02254004
• PubChem SID: 160993841
• PubChem CID: 3424808

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0279696
• LogD (pH = 7.4): 2.0337384
• Log P: 2.0338125
• Molar Refractivity: 64.8043 cm^3
• Polarizability: 19.290709 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