5-methyl-1-phenyl-1H-pyrazole-3-carbohydrazide

• ChemBase ID: 22188
• Molecular Formular: C11H12N4O
• Molecular Mass: 216.23918
• Monoisotopic Mass: 216.10111102
• SMILES: c1c(n(nc1C(=O)NN)c1ccccc1)C
• Canonical SMILES: NNC(=O)c1nn(c(c1)C)c1ccccc1
• InChI: InChI=1S/C11H12N4O/c1-8-7-10(11(16)13-12)14-15(8)9-5-3-2-4-6-9/h2-7H,12H2,1H3,(H,13,16)
• InChIKey: XWSIRESKPCHWMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-phenyl-1H-pyrazole-3-carbohydrazide
• IUPAC Traditional name: 5-methyl-1-phenylpyrazole-3-carbohydrazide
• Synonyms: 5-Methyl-1-phenylpyrazole-3-carbohydrazide

Database IDs

• MDL Number: MFCD09038318
• PubChem SID: 160985495
• PubChem CID: 26597679

CALCULATED PROPERTIES

• Acid pKa: 13.641147
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1980774
• LogD (pH = 7.4): 1.1986332
• Log P: 1.1986406
• Molar Refractivity: 62.7599 cm^3
• Polarizability: 23.433474 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-134°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false