3-iodo-1H-thieno[3,2-c]pyrazole

• ChemBase ID: 241431
• Molecular Formular: C5H3IN2S
• Molecular Mass: 250.06019
• Monoisotopic Mass: 249.90616711
• SMILES: c12c(n[nH]c1ccs2)I
• Canonical SMILES: Ic1n[nH]c2c1scc2
• InChI: InChI=1S/C5H3IN2S/c6-5-4-3(7-8-5)1-2-9-4/h1-2H,(H,7,8)
• InChIKey: VEEHPGKXSQJZSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-1H-thieno[3,2-c]pyrazole
• IUPAC Traditional name: 3-iodo-1H-thieno[3,2-c]pyrazole
• Synonyms: 3-iodo-1H-thieno[3,2-c]pyrazole

Database IDs

• MDL Number: MFCD16658304
• PubChem SID: 164297341
• PubChem CID: 57637295

CALCULATED PROPERTIES

• Acid pKa: 11.94023
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1443875
• LogD (pH = 7.4): 2.1443756
• Log P: 2.1443877
• Molar Refractivity: 46.0336 cm^3
• Polarizability: 18.644588 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 2.969

Product Information

• Purity: 95%