{1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazol-5-yl}methanol

• ChemBase ID: 54396
• Molecular Formular: C13H12N2OS
• Molecular Mass: 244.31218
• Monoisotopic Mass: 244.06703401
• SMILES: c12c(n(nc1c1ccccc1)C)sc(c2)CO
• Canonical SMILES: OCc1cc2c(s1)n(nc2c1ccccc1)C
• InChI: InChI=1S/C13H12N2OS/c1-15-13-11(7-10(8-16)17-13)12(14-15)9-5-3-2-4-6-9/h2-7,16H,8H2,1H3
• InChIKey: ARPBBSGGQDLQED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazol-5-yl}methanol
• IUPAC Traditional name: {1-methyl-3-phenylthieno[2,3-c]pyrazol-5-yl}methanol
• Synonyms: {1-Methyl-3-phenyl-1H-thieno[2,3-c]pyrazol-5-yl}methanol

Database IDs

• MDL Number: MFCD18426519
• PubChem SID: 162059159
• PubChem CID: 53396390

CALCULATED PROPERTIES

• Acid pKa: 14.1656685
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9538867
• LogD (pH = 7.4): 2.9538944
• Log P: 2.9538946
• Molar Refractivity: 78.6836 cm^3
• Polarizability: 27.818403 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137 °C; 135-137°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%