2-(1-methyl-1H-pyrazol-4-yl)-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 236494
• Molecular Formular: C8H7N3OS
• Molecular Mass: 193.22568
• Monoisotopic Mass: 193.03098286
• SMILES: c1(c2ncc(s2)C=O)cn(nc1)C
• Canonical SMILES: O=Cc1cnc(s1)c1cnn(c1)C
• InChI: InChI=1S/C8H7N3OS/c1-11-4-6(2-10-11)8-9-3-7(5-12)13-8/h2-5H,1H3
• InChIKey: OHBPGVNFVPEAND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrazol-4-yl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-(1-methyl-1H-pyrazol-4-yl)-1,3-thiazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD14615221
• PubChem SID: 164292404
• PubChem CID: 61280352

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9295758
• LogD (pH = 7.4): 0.92961025
• Log P: 0.92961067
• Molar Refractivity: 71.6395 cm^3
• Polarizability: 18.910366 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 0.702

Product Information

• Purity: 95%