3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-5-carbohydrazide

• ChemBase ID: 230558
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: c1(n(nc(c1)c1ccc(cc1)OC)c1ccccc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(nn1c1ccccc1)c1ccc(cc1)OC
• InChI: InChI=1S/C17H16N4O2/c1-23-14-9-7-12(8-10-14)15-11-16(17(22)19-18)21(20-15)13-5-3-2-4-6-13/h2-11H,18H2,1H3,(H,19,22)
• InChIKey: OCBDXKLIFRIOIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-5-carbohydrazide
• IUPAC Traditional name: 5-(4-methoxyphenyl)-2-phenylpyrazole-3-carbohydrazide
• Synonyms: 5-(4-Methoxy-phenyl)-2-phenyl-2H-pyrazole-3-carboxylic acid hydrazide

Database IDs

• MDL Number: MFCD01134770
• PubChem SID: 164286468
• PubChem CID: 2387114

CALCULATED PROPERTIES

• Acid pKa: 14.12354
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.407838
• LogD (pH = 7.4): 2.4086244
• Log P: 2.4086344
• Molar Refractivity: 89.0871 cm^3
• Polarizability: 35.150715 Å^3
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%