3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 31136
• Molecular Formular: C10H10FN3O
• Molecular Mass: 207.2043032
• Monoisotopic Mass: 207.08079018
• SMILES: c1c(n[nH]c1N)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]c(c1)N
• InChI: InChI=1S/C10H10FN3O/c1-15-9-3-2-6(4-7(9)11)8-5-10(12)14-13-8/h2-5H,1H3,(H3,12,13,14)
• InChIKey: FQMPRUDZASSNIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(3-fluoro-4-methoxyphenyl)-2H-pyrazol-3-amine
• Synonyms: 5-(3-Fluoro-4-methoxy-phenyl)-2H-pyrazol-3-ylamine

Database IDs

• MDL Number: MFCD02664245
• PubChem SID: 160994443
• PubChem CID: 3730931

CALCULATED PROPERTIES

• Acid pKa: 14.290755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5511234
• LogD (pH = 7.4): 1.5558407
• Log P: 1.5559012
• Molar Refractivity: 55.1429 cm^3
• Polarizability: 21.389874 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false