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

• ChemBase ID: 230537
• Molecular Formular: C11H12N4O2
• Molecular Mass: 232.23858
• Monoisotopic Mass: 232.09602564
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NN
• Canonical SMILES: NNC(=O)c1[nH]nc(c1)c1ccc(cc1)OC
• InChI: InChI=1S/C11H12N4O2/c1-17-8-4-2-7(3-5-8)9-6-10(15-14-9)11(16)13-12/h2-6H,12H2,1H3,(H,13,16)(H,14,15)
• InChIKey: ISIHBTUBCACZGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00442064
• PubChem SID: 164286447
• PubChem CID: 801126

CALCULATED PROPERTIES

• Acid pKa: 9.320446
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.62606317
• LogD (pH = 7.4): 0.62193155
• Log P: 0.627
• Molar Refractivity: 64.4128 cm^3
• Polarizability: 24.8637 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 220°C
• Hydrophobicity(logP): 1.459

Product Information

• Purity: 95%