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

• ChemBase ID: 239460
• Molecular Formular: C17H15ClN4O3
• Molecular Mass: 358.779
• Monoisotopic Mass: 358.08326804
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)NC(=O)c1n[nH]c(=O)c2c1cccc2
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)NC(=O)c1n[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C17H15ClN4O3/c1-9-7-13(14(23)8-18)10(2)22(9)21-17(25)15-11-5-3-4-6-12(11)16(24)20-19-15/h3-7H,8H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: YIHQTDMLDQZILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357868
• PubChem SID: 164295370
• PubChem CID: 2512618

CALCULATED PROPERTIES

• Acid pKa: 10.787122
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3066432
• LogD (pH = 7.4): 1.3064874
• Log P: 1.3066452
• Molar Refractivity: 95.6963 cm^3
• Polarizability: 34.512447 Å^3
• Polar Surface Area: 92.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.451

Product Information

• Purity: 95%