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

• ChemBase ID: 239895
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: c1(cc(n[nH]1)c1cc(c(cc1)C)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1[nH]nc(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C12H14N4O/c1-7-3-4-9(5-8(7)2)10-6-11(16-15-10)12(17)14-13/h3-6H,13H2,1-2H3,(H,14,17)(H,15,16)
• InChIKey: HANDSPXIBGRHAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03420265
• PubChem SID: 164295805
• PubChem CID: 16637155

CALCULATED PROPERTIES

• Acid pKa: 9.300404
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8105754
• LogD (pH = 7.4): 1.8062083
• Log P: 1.811514
• Molar Refractivity: 68.032 cm^3
• Polarizability: 25.878513 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.448

Product Information

• Purity: 95%