1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carbonyl chloride

• ChemBase ID: 80734
• Molecular Formular: C8H7ClN2OS
• Molecular Mass: 214.67198
• Monoisotopic Mass: 213.99676153
• SMILES: s1c2c(cc1C(=O)Cl)c(nn2C)C
• Canonical SMILES: ClC(=O)c1cc2c(s1)n(nc2C)C
• InChI: InChI=1S/C8H7ClN2OS/c1-4-5-3-6(7(9)12)13-8(5)11(2)10-4/h3H,1-2H3
• InChIKey: BQOTYHLFKDBAGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carbonyl chloride
• IUPAC Traditional name: 1,3-dimethylthieno[2,3-c]pyrazole-5-carbonyl chloride
• Synonyms: 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carbonyl chloride

Database IDs

• CAS Number: 388088-75-3
• MDL Number: MFCD03086153
• PubChem SID: 162067854
• PubChem CID: 2776542

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0103946
• LogD (pH = 7.4): 2.0104506
• Log P: 2.0104513
• Molar Refractivity: 62.8097 cm^3
• Polarizability: 20.010126 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%