2-chloro-N'-[4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoyl]acetohydrazide

• ChemBase ID: 84816
• Molecular Formular: C15H16ClN3O2
• Molecular Mass: 305.75944
• Monoisotopic Mass: 305.09310445
• SMILES: n1(c2ccc(cc2)C(=O)NNC(=O)CCl)c(ccc1C)C
• Canonical SMILES: ClCC(=O)NNC(=O)c1ccc(cc1)n1c(C)ccc1C
• InChI: InChI=1S/C15H16ClN3O2/c1-10-3-4-11(2)19(10)13-7-5-12(6-8-13)15(21)18-17-14(20)9-16/h3-8H,9H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: WFSFKEVGRYOACB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N'-[4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoyl]acetohydrazide
• IUPAC Traditional name: 2-chloro-N'-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]acetohydrazide
• Synonyms: N'-(2-chloroacetyl)-4-(2,5-dimethyl-1H-pyrrol-1-yl)benzohydrazide

Database IDs

• MDL Number: MFCD01570920
• PubChem SID: 162071932
• PubChem CID: 2794935

CALCULATED PROPERTIES

• Acid pKa: 8.368135
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4517545
• LogD (pH = 7.4): 1.4112675
• Log P: 1.4523
• Molar Refractivity: 92.8073 cm^3
• Polarizability: 31.39493 Å^3
• Polar Surface Area: 63.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true