4-chloro-N'-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]benzohydrazide

• ChemBase ID: 81703
• Molecular Formular: C13H12Cl2N4O
• Molecular Mass: 311.16658
• Monoisotopic Mass: 310.03881638
• SMILES: n1(c(c(c(n1)C)/C=N/NC(=O)c1ccc(cc1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(cc1)C(=O)N/N=C/c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C13H12Cl2N4O/c1-8-11(12(15)19(2)18-8)7-16-17-13(20)9-3-5-10(14)6-4-9/h3-7H,1-2H3,(H,17,20)
• InChIKey: NUPZJWLOMWPSQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N'-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]benzohydrazide
• IUPAC Traditional name: 4-chloro-N'-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]benzohydrazide
• Synonyms: N'1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]-4-chlorobenzene-1-carbohydrazide

Database IDs

• MDL Number: MFCD00102627
• PubChem SID: 162068822
• PubChem CID: 9582182

CALCULATED PROPERTIES

• Acid pKa: 10.382248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4452994
• LogD (pH = 7.4): 2.4450624
• Log P: 2.445465
• Molar Refractivity: 91.3411 cm^3
• Polarizability: 29.517511 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true