4-chloro-5-(1-methylhydrazin-1-yl)-2-(4-methylphenyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 79262
• Molecular Formular: C12H13ClN4O
• Molecular Mass: 264.71082
• Monoisotopic Mass: 264.07778874
• SMILES: n1(c2ccc(cc2)C)c(=O)c(c(cn1)N(N)C)Cl
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c(c1=O)Cl)N(N)C
• InChI: InChI=1S/C12H13ClN4O/c1-8-3-5-9(6-4-8)17-12(18)11(13)10(7-15-17)16(2)14/h3-7H,14H2,1-2H3
• InChIKey: BAWNUIKKPHPLGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-(1-methylhydrazin-1-yl)-2-(4-methylphenyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4-chloro-5-(1-methylhydrazin-1-yl)-2-(4-methylphenyl)pyridazin-3-one
• Synonyms: 4-chloro-5-(1-methylhydrazino)-2-(4-methylphenyl)-2,3-dihydropyridazin-3-one

Database IDs

• CAS Number: 41933-01-1
• MDL Number: MFCD00052036
• PubChem SID: 162044025
• PubChem CID: 2774907

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2276443
• LogD (pH = 7.4): 1.3740757
• Log P: 1.3763022
• Molar Refractivity: 73.3513 cm^3
• Polarizability: 26.675812 Å^3
• Polar Surface Area: 61.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true