methyl 1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate

• ChemBase ID: 54393
• Molecular Formular: C14H12N2O2S
• Molecular Mass: 272.32228
• Monoisotopic Mass: 272.06194863
• SMILES: c12c(n(nc1c1ccccc1)C)sc(c2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(s1)n(nc2c1ccccc1)C
• InChI: InChI=1S/C14H12N2O2S/c1-16-13-10(8-11(19-13)14(17)18-2)12(15-16)9-6-4-3-5-7-9/h3-8H,1-2H3
• InChIKey: WMNAUDIZVVPCMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 1-methyl-3-phenylthieno[2,3-c]pyrazole-5-carboxylate
• Synonyms: Methyl 1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate

Database IDs

• MDL Number: MFCD02083249
• PubChem SID: 162059156
• PubChem CID: 1480842

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7247143
• LogD (pH = 7.4): 3.7247212
• Log P: 3.7247212
• Molar Refractivity: 83.893 cm^3
• Polarizability: 29.79175 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 162 °C; 158-162°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%