methyl 1,3-diphenyl-1H,6H-pyrrolo[2,3-c]pyrazole-5-carboxylate

• ChemBase ID: 254325
• Molecular Formular: C19H15N3O2
• Molecular Mass: 317.3413
• Monoisotopic Mass: 317.11642674
• SMILES: c12c(c(nn1c1ccccc1)c1ccccc1)cc([nH]2)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1)c(nn2c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H15N3O2/c1-24-19(23)16-12-15-17(13-8-4-2-5-9-13)21-22(18(15)20-16)14-10-6-3-7-11-14/h2-12,20H,1H3
• InChIKey: HVCCYNIVKKRINA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,3-diphenyl-1H,6H-pyrrolo[2,3-c]pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 1,3-diphenyl-6H-pyrrolo[2,3-c]pyrazole-5-carboxylate
• Synonyms: methyl 1,3-diphenyl-1,6-dihydropyrrolo[2,3-c]pyrazole-5-carboxylate

Database IDs

• MDL Number: MFCD09802137
• PubChem SID: 164310235
• PubChem CID: 28818762

CALCULATED PROPERTIES

• Acid pKa: 13.055848
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.392976
• LogD (pH = 7.4): 4.3929777
• Log P: 4.3929787
• Molar Refractivity: 91.1911 cm^3
• Polarizability: 37.37984 Å^3
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.64

Product Information

• Purity: 95%