N-[3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase ID: 239559
• Molecular Formular: C18H17ClN4O3
• Molecular Mass: 372.80558
• Monoisotopic Mass: 372.0989181
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)Nn1c(c(cc1C)C(=O)CCl)C
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)NC(=O)c1nn(C)c(=O)c2c1cccc2)C
• InChI: InChI=1S/C18H17ClN4O3/c1-10-8-14(15(24)9-19)11(2)23(10)21-17(25)16-12-6-4-5-7-13(12)18(26)22(3)20-16/h4-8H,9H2,1-3H3,(H,21,25)
• InChIKey: HJQSWTWQMZMPNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC Traditional name: N-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide
• Synonyms: N-[3-(chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

Database IDs

• MDL Number: MFCD06357874
• PubChem SID: 164295469
• PubChem CID: 2512638

CALCULATED PROPERTIES

• Acid pKa: 12.596689
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5303212
• LogD (pH = 7.4): 1.5303189
• Log P: 1.5303212
• Molar Refractivity: 100.593 cm^3
• Polarizability: 36.340282 Å^3
• Polar Surface Area: 83.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.317

Product Information

• Purity: 95%