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

• ChemBase ID: 80735
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: n1c(c2c(n1C)sc(c2)CO)C
• Canonical SMILES: OCc1cc2c(s1)n(nc2C)C
• InChI: InChI=1S/C8H10N2OS/c1-5-7-3-6(4-11)12-8(7)10(2)9-5/h3,11H,4H2,1-2H3
• InChIKey: RRJNXBJUHRCXDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1,3-dimethyl-1H-thieno[2,3-c]pyrazol-5-yl}methanol
• IUPAC Traditional name: {1,3-dimethylthieno[2,3-c]pyrazol-5-yl}methanol
• Synonyms: (1,3-dimethyl-1H-thieno[2,3-c]pyrazol-5-yl)methanol; (1,3-Dimethyl-1H-thieno[2,3-c]pyrazol-5-yl)methanol; 1,3-Dimethyl-5-(hydroxymethyl)-1H-thieno[2,3-c]pyrazole

Database IDs

• CAS Number: 423769-75-9
• MDL Number: MFCD03086155
• PubChem SID: 162067855
• PubChem CID: 2776543

CALCULATED PROPERTIES

• Acid pKa: 14.178343
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0521277
• LogD (pH = 7.4): 1.0521882
• Log P: 1.052189
• Molar Refractivity: 58.5109 cm^3
• Polarizability: 18.632132 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-135°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%