2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbohydrazide

• ChemBase ID: 230508
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C13H15N3O/c1-9-8-12(13(17)15-14)10(2)16(9)11-6-4-3-5-7-11/h3-8H,14H2,1-2H3,(H,15,17)
• InChIKey: JRXKLRZWUZJNHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbohydrazide
• IUPAC Traditional name: 2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
• Synonyms: 2,5-Dimethyl-1-phenyl-1H-pyrrole-3-carboxylic acid hydrazide

Database IDs

• MDL Number: MFCD03147256
• PubChem SID: 164286418
• PubChem CID: 2362605

CALCULATED PROPERTIES

• Acid pKa: 14.646522
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2282041
• LogD (pH = 7.4): 1.2290887
• Log P: 1.2291
• Molar Refractivity: 79.6723 cm^3
• Polarizability: 26.101719 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.099

Product Information

• Purity: 95%