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

• ChemBase ID: 239892
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)CC)C(=O)NN
• Canonical SMILES: NNC(=O)c1[nH]nc(c1)c1ccc(cc1)CC
• InChI: InChI=1S/C12H14N4O/c1-2-8-3-5-9(6-4-8)10-7-11(16-15-10)12(17)14-13/h3-7H,2,13H2,1H3,(H,14,17)(H,15,16)
• InChIKey: MDNCZRQYPWNBEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylphenyl)-1H-pyrazole-5-carbohydrazide
• IUPAC Traditional name: 5-(4-ethylphenyl)-2H-pyrazole-3-carbohydrazide
• Synonyms: 3-(4-ethylphenyl)-1H-pyrazole-5-carbohydrazide

Database IDs

• MDL Number: MFCD02673707
• PubChem SID: 164295802
• PubChem CID: 4577338

CALCULATED PROPERTIES

• Acid pKa: 9.297671
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7417223
• LogD (pH = 7.4): 1.7373223
• Log P: 1.7426612
• Molar Refractivity: 67.5918 cm^3
• Polarizability: 25.956518 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.528

Product Information

• Purity: 95%