3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbohydrazide

• ChemBase ID: 121580
• Molecular Formular: C12H14N4O3
• Molecular Mass: 262.26456
• Monoisotopic Mass: 262.10659033
• SMILES: c1(cc(n[nH]1)c1cc(c(cc1)OC)OC)C(=O)NN
• Canonical SMILES: NNC(=O)c1[nH]nc(c1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C12H14N4O3/c1-18-10-4-3-7(5-11(10)19-2)8-6-9(16-15-8)12(17)14-13/h3-6H,13H2,1-2H3,(H,14,17)(H,15,16)
• InChIKey: UKZMUSHNNHBWJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01178889
• PubChem SID: 162215933
• PubChem CID: 785587

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.277366
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.4683878
• LogD (pH = 7.4): 0.46373644
• Log P: 0.4693287
• Molar Refractivity: 70.876 cm^3
• Polarizability: 27.394396 Å^3
• Polar Surface Area: 102.26 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.087

Product Information

• Purity: 95%