1-(1,3-benzothiazol-2-yl)-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 124224
• Molecular Formular: C14H13N3O2S
• Molecular Mass: 287.33692
• Monoisotopic Mass: 287.07284767
• SMILES: n1(c2nc3c(s2)cccc3)nc(cc1C(C)C)C(=O)O
• Canonical SMILES: CC(c1cc(nn1c1nc2c(s1)cccc2)C(=O)O)C
• InChI: InChI=1S/C14H13N3O2S/c1-8(2)11-7-10(13(18)19)16-17(11)14-15-9-5-3-4-6-12(9)20-14/h3-8H,1-2H3,(H,18,19)
• InChIKey: SVGSOLSFCRDEHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-yl)-5-isopropylpyrazole-3-carboxylic acid
• Synonyms: 1-(benzo[d]thiazol-2-yl)-5-isopropyl-1H-pyrazole-3-carboxylic acid

Database IDs

• PubChem SID: 162218577
• PubChem CID: 24271298

CALCULATED PROPERTIES

• Acid pKa: 3.167321
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7014642
• LogD (pH = 7.4): 0.5622025
• Log P: 3.926094
• Molar Refractivity: 75.9932 cm^3
• Polarizability: 29.830599 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true