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

• ChemBase ID: 240028
• Molecular Formular: C8H9N3S
• Molecular Mass: 179.24216
• Monoisotopic Mass: 179.0517183
• SMILES: c1(c(nc(s1)C)C)c1n[nH]cc1
• Canonical SMILES: Cc1nc(c(s1)c1n[nH]cc1)C
• InChI: InChI=1S/C8H9N3S/c1-5-8(12-6(2)10-5)7-3-4-9-11-7/h3-4H,1-2H3,(H,9,11)
• InChIKey: XZLKZEOPTRHRHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01763614
• PubChem SID: 164295938
• PubChem CID: 2805447

CALCULATED PROPERTIES

• Acid pKa: 14.277435
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2199448
• LogD (pH = 7.4): 1.220433
• Log P: 1.2204393
• Molar Refractivity: 48.5343 cm^3
• Polarizability: 19.39001 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.767

Product Information

• Purity: 95%