2-(1-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole

• ChemBase ID: 275027
• Molecular Formular: C11H9N3S
• Molecular Mass: 215.27426
• Monoisotopic Mass: 215.0517183
• SMILES: c1(c2cn(nc2)C)nc2c(s1)cccc2
• Canonical SMILES: Cn1ncc(c1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C11H9N3S/c1-14-7-8(6-12-14)11-13-9-4-2-3-5-10(9)15-11/h2-7H,1H3
• InChIKey: METLFGMLNIBQBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11818396
• PubChem SID: 164330937
• PubChem CID: 39997410

CALCULATED PROPERTIES

• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.566018
• LogD (pH = 7.4): 2.566101
• Log P: 2.566102
• Molar Refractivity: 81.1337 cm^3
• Polarizability: 24.495829 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.378

Product Information

• Purity: 95%