2-(1-methyl-1H-pyrazol-3-yl)-1,3-thiazole

• ChemBase ID: 81345
• Molecular Formular: C7H7N3S
• Molecular Mass: 165.21558
• Monoisotopic Mass: 165.03606824
• SMILES: n1c(c2nccs2)ccn1C
• Canonical SMILES: Cn1ccc(n1)c1nccs1
• InChI: InChI=1S/C7H7N3S/c1-10-4-2-6(9-10)7-8-3-5-11-7/h2-5H,1H3
• InChIKey: HERRDGMWQFOKSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00105073
• PubChem SID: 162068464
• PubChem CID: 2777216

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.4705186
• Log P: 1.4705192
• Molar Refractivity: 64.8994 cm^3
• Polarizability: 16.973831 Å^3
• 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): 1.4704688