2-[1-(4-chloro-1H-pyrazol-1-yl)propan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 283779
• Molecular Formular: C11H12ClN3O2S
• Molecular Mass: 285.74988
• Monoisotopic Mass: 285.03387532
• SMILES: c1(sc(nc1C)C(Cn1ncc(c1)Cl)C)C(=O)O
• Canonical SMILES: Clc1cnn(c1)CC(c1nc(c(s1)C(=O)O)C)C
• InChI: InChI=1S/C11H12ClN3O2S/c1-6(4-15-5-8(12)3-13-15)10-14-7(2)9(18-10)11(16)17/h3,5-6H,4H2,1-2H3,(H,16,17)
• InChIKey: SWPSETFPBCPZEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-chloro-1H-pyrazol-1-yl)propan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-[1-(4-chloropyrazol-1-yl)propan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-[1-(4-chloro-1H-pyrazol-1-yl)propan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD08558322
• PubChem SID: 180669310
• PubChem CID: 19616744

CALCULATED PROPERTIES

• Acid pKa: 3.1010585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22723524
• LogD (pH = 7.4): -1.3014635
• Log P: 2.1629744
• Molar Refractivity: 79.8199 cm^3
• Polarizability: 26.048283 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.246

Product Information

• Purity: 95%