3-[4-(propan-2-yl)phenyl]-1H-pyrazole-5-carbohydrazide

• ChemBase ID: 239927
• Molecular Formular: C13H16N4O
• Molecular Mass: 244.29234
• Monoisotopic Mass: 244.13241115
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)C(C)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1[nH]nc(c1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C13H16N4O/c1-8(2)9-3-5-10(6-4-9)11-7-12(17-16-11)13(18)15-14/h3-8H,14H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: TZRZNQCDYVYNCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(propan-2-yl)phenyl]-1H-pyrazole-5-carbohydrazide
• IUPAC Traditional name: 5-(4-isopropylphenyl)-2H-pyrazole-3-carbohydrazide
• Synonyms: 3-[4-(propan-2-yl)phenyl]-1H-pyrazole-5-carbohydrazide

Database IDs

• MDL Number: MFCD03420266
• PubChem SID: 164295837
• PubChem CID: 16637168

CALCULATED PROPERTIES

• Acid pKa: 9.29494
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0287411
• LogD (pH = 7.4): 2.024308
• Log P: 2.0296805
• Molar Refractivity: 72.1404 cm^3
• Polarizability: 27.800062 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.927

Product Information

• Purity: 95%