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

• ChemBase ID: 97256
• Molecular Formular: C15H12FN3
• Molecular Mass: 253.2742832
• Monoisotopic Mass: 253.10152562
• SMILES: n1c(c2ccc(cc2)F)cc(n1c1ccccc1)N
• Canonical SMILES: Fc1ccc(cc1)c1nn(c(c1)N)c1ccccc1
• InChI: InChI=1S/C15H12FN3/c16-12-8-6-11(7-9-12)14-10-15(17)19(18-14)13-4-2-1-3-5-13/h1-10H,17H2
• InChIKey: QCEVUBQDNVSIHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-fluorophenyl)-2-phenylpyrazol-3-amine
• Synonyms: 3-(4-Fluorophenyl)-1-phenyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 72411-53-1
• MDL Number: MFCD04122771
• PubChem SID: 162083867
• PubChem CID: 3352034

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4937105
• LogD (pH = 7.4): 3.4951882
• Log P: 3.495207
• Molar Refractivity: 73.354 cm^3
• Polarizability: 29.161612 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 98%