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

• ChemBase ID: 251057
• Molecular Formular: C12H14N4O2
• Molecular Mass: 246.26516
• Monoisotopic Mass: 246.11167571
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OCC)C(=O)NN
• Canonical SMILES: CCOc1ccc(cc1)c1n[nH]c(c1)C(=O)NN
• InChI: InChI=1S/C12H14N4O2/c1-2-18-9-5-3-8(4-6-9)10-7-11(16-15-10)12(17)14-13/h3-7H,2,13H2,1H3,(H,14,17)(H,15,16)
• InChIKey: USHDDGOYLOOKGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01178927
• PubChem SID: 164306967
• PubChem CID: 776488

CALCULATED PROPERTIES

• Acid pKa: 9.319744
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.98287106
• LogD (pH = 7.4): 0.97873133
• Log P: 0.9838079
• Molar Refractivity: 69.1614 cm^3
• Polarizability: 26.704277 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.988

Product Information

• Purity: 95%