5-fluoro-2-(1H-pyrazol-1-yl)aniline

• ChemBase ID: 271470
• Molecular Formular: C9H8FN3
• Molecular Mass: 177.1783232
• Monoisotopic Mass: 177.07022549
• SMILES: n1(c2c(cc(cc2)F)N)nccc1
• Canonical SMILES: Fc1ccc(c(c1)N)n1cccn1
• InChI: InChI=1S/C9H8FN3/c10-7-2-3-9(8(11)6-7)13-5-1-4-12-13/h1-6H,11H2
• InChIKey: RQDVVPYFPNQSLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(1H-pyrazol-1-yl)aniline
• IUPAC Traditional name: 5-fluoro-2-(pyrazol-1-yl)aniline
• Synonyms: 5-fluoro-2-(1H-pyrazol-1-yl)aniline

Database IDs

• MDL Number: MFCD08699509
• PubChem SID: 164327380
• PubChem CID: 19627113

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3716748
• LogD (pH = 7.4): 1.3728256
• Log P: 1.3728403
• Molar Refractivity: 49.3365 cm^3
• Polarizability: 18.199478 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.639

Product Information

• Purity: 95%