4-(2,5-dimethyl-1H-pyrrol-1-yl)benzohydrazide

• ChemBase ID: 74040
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: n1(c2ccc(cc2)C(=O)NN)c(ccc1C)C
• Canonical SMILES: NNC(=O)c1ccc(cc1)n1c(C)ccc1C
• InChI: InChI=1S/C13H15N3O/c1-9-3-4-10(2)16(9)12-7-5-11(6-8-12)13(17)15-14/h3-8H,14H2,1-2H3,(H,15,17)
• InChIKey: HJLBBIMOIDHHIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethyl-1H-pyrrol-1-yl)benzohydrazide
• IUPAC Traditional name: 4-(2,5-dimethylpyrrol-1-yl)benzohydrazide
• Synonyms: 4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzohydrazide; 1-[4-(Hydrazinocarbonyl)phenyl]-2,5-dimethyl-1H-pyrrole; 4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid hydrazide

Database IDs

• CAS Number: 26165-67-3
• MDL Number: MFCD01570907
• PubChem SID: 162038959
• PubChem CID: 702101

CALCULATED PROPERTIES

• Acid pKa: 15.031827
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2280658
• LogD (pH = 7.4): 1.229087
• Log P: 1.2291
• Molar Refractivity: 79.6723 cm^3
• Polarizability: 26.097734 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-169°C

Safety Information

• Storage Warning: Irritant