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

• ChemBase ID: 239991
• Molecular Formular: C12H10N2S
• Molecular Mass: 214.2862
• Monoisotopic Mass: 214.05646933
• SMILES: c12n(nc(c1ccs2)C)c1ccccc1
• Canonical SMILES: Cc1nn(c2c1ccs2)c1ccccc1
• InChI: InChI=1S/C12H10N2S/c1-9-11-7-8-15-12(11)14(13-9)10-5-3-2-4-6-10/h2-8H,1H3
• InChIKey: SYEOQTDIMFRJQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00503569
• PubChem SID: 164295901
• PubChem CID: 5212704

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3450344
• LogD (pH = 7.4): 3.3450575
• Log P: 3.3450577
• Molar Refractivity: 61.3692 cm^3
• Polarizability: 24.686525 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.835

Product Information

• Purity: 95%