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

• ChemBase ID: 233351
• Molecular Formular: C10H10N4O
• Molecular Mass: 202.2126
• Monoisotopic Mass: 202.08546096
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C10H10N4O/c11-12-10(15)9-6-8(13-14-9)7-4-2-1-3-5-7/h1-6H,11H2,(H,12,15)(H,13,14)
• InChIKey: PZNLKKRMQOCPGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1H-pyrazole-5-carbohydrazide
• IUPAC Traditional name: 5-phenyl-2H-pyrazole-3-carbohydrazide
• Synonyms: 3-phenyl-1H-pyrazole-5-carbohydrazide

Database IDs

• MDL Number: MFCD00610367
• PubChem SID: 164289261
• PubChem CID: 727014

CALCULATED PROPERTIES

• Acid pKa: 9.266445
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7837288
• LogD (pH = 7.4): 0.7789378
• Log P: 0.78467125
• Molar Refractivity: 57.9496 cm^3
• Polarizability: 22.349379 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 1.5

Product Information

• Purity: 95%