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

• ChemBase ID: 121445
• Molecular Formular: C11H12N4O
• Molecular Mass: 216.23918
• Monoisotopic Mass: 216.10111102
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1[nH]nc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C11H12N4O/c1-7-2-4-8(5-3-7)9-6-10(15-14-9)11(16)13-12/h2-6H,12H2,1H3,(H,13,16)(H,14,15)
• InChIKey: XVWBZPVKXOOQQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-1H-pyrazole-5-carbohydrazide
• IUPAC Traditional name: 5-(4-methylphenyl)-2H-pyrazole-3-carbohydrazide
• Synonyms: 3-(p-tolyl)-1H-pyrazole-5-carbohydrazide; 3-(4-methylphenyl)-1H-pyrazole-5-carbohydrazide

Database IDs

• MDL Number: MFCD00447945
• PubChem SID: 162215798
• PubChem CID: 701924

CALCULATED PROPERTIES

• Acid pKa: 9.300431
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.297154
• LogD (pH = 7.4): 1.2927872
• Log P: 1.2980926
• Molar Refractivity: 62.9908 cm^3
• Polarizability: 24.113363 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.999

Product Information

• Purity: 95%