5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]thiophene-2-carbaldehyde

• ChemBase ID: 9943
• Molecular Formular: C10H7F3N2OS
• Molecular Mass: 260.2355896
• Monoisotopic Mass: 260.02311851
• SMILES: c1(cc(n(n1)C)c1sc(cc1)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1ccc(s1)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2OS/c1-15-7(4-9(14-15)10(11,12)13)8-3-2-6(5-16)17-8/h2-5H,1H3
• InChIKey: ZAZOCQFBLVVZPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbaldehyde
• Synonyms: 2-[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]-thiophene-5-carboxaldehyde; 2-[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-5-carboxaldehyde 97%

Database IDs

• CAS Number: 175202-94-5
• MDL Number: MFCD00052158
• PubChem SID: 160973250
• PubChem CID: 2775666

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8541205
• LogD (pH = 7.4): 2.854121
• Log P: 2.854121
• Molar Refractivity: 68.8348 cm^3
• Polarizability: 21.627308 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-78°C

Safety Information

• Storage Warning: Irritant/Stench
• TSCA Listed: false