N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide

• ChemBase ID: 4532
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: CN(C)C(=O)c1cc(c[nH]1)c1n[nH]cc1c1ccccc1
• Canonical SMILES: CN(C(=O)c1[nH]cc(c1)c1n[nH]cc1c1ccccc1)C
• InChI: InChI=1S/C16H16N4O/c1-20(2)16(21)14-8-12(9-17-14)15-13(10-18-19-15)11-6-4-3-5-7-11/h3-10,17H,1-2H3,(H,18,19)
• InChIKey: OPBUUQBZKJSWTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
• Synonyms: N,N-DIMETHYL-4-(4-PHENYL-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE

Database IDs

• PubChem SID: 160967964; 99443348
• PubChem CID: 6096886

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.585297
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2555487
• LogD (pH = 7.4): 2.2555804
• Log P: 2.2556086
• Molar Refractivity: 83.1539 cm^3
• Polarizability: 33.32046 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.63
• LOG S: -3.35
• Solubility (Water): 1.26e-01 g/l

DETAILS

DrugBank - DB06877

Drug information: experimental