2-chloro-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,3-thiazole

• ChemBase ID: 41688
• Molecular Formular: C9H10ClN3S
• Molecular Mass: 227.7138
• Monoisotopic Mass: 227.02839602
• SMILES: n1(nc(cc1C)C)Cc1sc(nc1)Cl
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cnc(s1)Cl
• InChI: InChI=1S/C9H10ClN3S/c1-6-3-7(2)13(12-6)5-8-4-11-9(10)14-8/h3-4H,5H2,1-2H3
• InChIKey: HEUHBYIGECRPTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,3-thiazole
• IUPAC Traditional name: 2-chloro-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3-thiazole
• Synonyms: 2-Chloro-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,3-thiazole; 1-[(2-Chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1H-pyrazole

Database IDs

• MDL Number: MFCD02186589
• PubChem SID: 162046451
• PubChem CID: 3735087

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.159031
• LogD (pH = 7.4): 2.1617227
• Log P: 2.161757
• Molar Refractivity: 69.3336 cm^3
• Polarizability: 21.83803 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%