methyl 4-[4-(1H-pyrazol-1-yl)phenyl]-1H-pyrrole-2-carboxylate

• ChemBase ID: 409242
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: c1(cc(c[nH]1)c1ccc(n2nccc2)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]cc(c1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C15H13N3O2/c1-20-15(19)14-9-12(10-16-14)11-3-5-13(6-4-11)18-8-2-7-17-18/h2-10,16H,1H3
• InChIKey: LGCWPXVFJOOKNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[4-(1H-pyrazol-1-yl)phenyl]-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 4-[4-(pyrazol-1-yl)phenyl]-1H-pyrrole-2-carboxylate
• Synonyms: methyl 4-[4-(1H-pyrazol-1-yl)phenyl]-1H-pyrrole-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.351351
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7095947
• LogD (pH = 7.4): 2.7096465
• Log P: 2.709652
• Molar Refractivity: 76.2175 cm^3
• Polarizability: 30.497068 Å^3
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -3.58
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 4