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

• ChemBase ID: 97266
• Molecular Formular: C16H14FN3O
• Molecular Mass: 283.3002632
• Monoisotopic Mass: 283.1120903
• SMILES: n1c(c2ccc(cc2)F)cc(n1c1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)n1nc(cc1N)c1ccc(cc1)F
• InChI: InChI=1S/C16H14FN3O/c1-21-14-8-6-13(7-9-14)20-16(18)10-15(19-20)11-2-4-12(17)5-3-11/h2-10H,18H2,1H3
• InChIKey: QQTPARSTQLBZAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrazol-3-amine
• Synonyms: 5-Amino-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD04122790
• PubChem SID: 162083877
• PubChem CID: 4638289

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3360393
• LogD (pH = 7.4): 3.3375168
• Log P: 3.3375356
• Molar Refractivity: 79.8172 cm^3
• Polarizability: 31.654327 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive