3-(3-fluorophenyl)-1H-pyrazol-5-amine

• ChemBase ID: 124713
• Molecular Formular: C9H8FN3
• Molecular Mass: 177.1783232
• Monoisotopic Mass: 177.07022549
• SMILES: c1c([nH]nc1N)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1[nH]nc(c1)N
• InChI: InChI=1S/C9H8FN3/c10-7-3-1-2-6(4-7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13)
• InChIKey: JWISUMPCIIZLHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-1H-pyrazol-5-amine; 5-(3-fluorophenyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-(3-fluorophenyl)-2H-pyrazol-3-amine; 5-(3-fluorophenyl)-1H-pyrazol-3-amine
• Synonyms: 3-(3-Fluorophenyl)-1H-pyrazol-5-amine; 3-(3-fluorophenyl)-1H-pyrazol-5-amine; 5-(3-fluorophenyl)-1H-pyrazol-3-amine

Database IDs

• CAS Number: 1028842-99-0
• MDL Number: MFCD11519244; MFCD06738760
• PubChem SID: 162219066
• PubChem CID: 18523990

CALCULATED PROPERTIES

• Acid pKa: 14.234717
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7094085
• LogD (pH = 7.4): 1.7135198
• Log P: 1.7135725
• Molar Refractivity: 48.6797 cm^3
• Polarizability: 18.864649 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H8FN3

DETAILS

Sigma Aldrich - CBR00240

Other Notes
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