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

• ChemBase ID: 81704
• Molecular Formular: C14H15ClN4O
• Molecular Mass: 290.7481
• Monoisotopic Mass: 290.0934388
• SMILES: n1(c(c(c(n1)C)/C=N/NC(=O)c1ccc(cc1)C)Cl)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)N/N=C/c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C14H15ClN4O/c1-9-4-6-11(7-5-9)14(20)17-16-8-12-10(2)18-19(3)13(12)15/h4-8H,1-3H3,(H,17,20)
• InChIKey: FGLPMJYIVDOKGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00102624
• PubChem SID: 162068823
• PubChem CID: 9582183

CALCULATED PROPERTIES

• Acid pKa: 10.854902
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.354676
• LogD (pH = 7.4): 2.3547046
• Log P: 2.3548417
• Molar Refractivity: 91.5775 cm^3
• Polarizability: 29.349249 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true