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

• ChemBase ID: 275025
• Molecular Formular: C10H7N3S
• Molecular Mass: 201.24768
• Monoisotopic Mass: 201.03606824
• SMILES: c1(nc2c(s1)cccc2)c1c[nH]nc1
• Canonical SMILES: n1[nH]cc(c1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C10H7N3S/c1-2-4-9-8(3-1)13-10(14-9)7-5-11-12-6-7/h1-6H,(H,11,12)
• InChIKey: FIDWSDWHERQYDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18826382
• PubChem SID: 164330935
• PubChem CID: 45077572

CALCULATED PROPERTIES

• Acid pKa: 12.565899
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4423316
• LogD (pH = 7.4): 2.442422
• Log P: 2.442426
• Molar Refractivity: 65.9177 cm^3
• Polarizability: 22.73306 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.453

Product Information

• Purity: 95%