2-[5-(2-chloroethoxy)-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazole

C26H25ClN6O2S — CID 66855394

About 2-[5-(2-chloroethoxy)-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazole

2-[5-(2-chloroethoxy)-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazole (PubChem CID 66855394) has the molecular formula C26H25ClN6O2S and a molecular weight of 521.05 g/mol. Its IUPAC name is 2-[5-(2-chloroethoxy)-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[5-(2-chloroethoxy)-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazole
• PubChem CID: 66855394
• Molecular Formula: C26H25ClN6O2S
• Molecular Weight: 521.05 g/mol
• Exact Mass: 520.14
• IUPAC Name: 2-[5-(2-chloroethoxy)-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazole
• SMILES: Cc1nn2ccc(OCCCl)cc2c1-c1nc(-c2ccccc2)c(-c2ncn(C3CCCCO3)n2)s1
• InChI: InChI=1S/C26H25ClN6O2S/c1-17-22(20-15-19(34-14-11-27)10-12-32(20)30-17)26-29-23(18-7-3-2-4-8-18)24(36-26)25-28-16-33(31-25)21-9-5-6-13-35-21/h2-4,7-8,10,12,15-16,21H,5-6,9,11,13-14H2,1H3
• InChIKey: KFLCYWCBUULYTH-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 79.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.05
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chloroethoxy)-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazole?

The IUPAC name of 2-[5-(2-chloroethoxy)-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazole (CID 66855394) is 2-[5-(2-chloroethoxy)-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazole.

What is the SMILES notation for 2-[5-(2-chloroethoxy)-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazole?

The canonical SMILES for 2-[5-(2-chloroethoxy)-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazole is Cc1nn2ccc(OCCCl)cc2c1-c1nc(-c2ccccc2)c(-c2ncn(C3CCCCO3)n2)s1.

What is the InChIKey of 2-[5-(2-chloroethoxy)-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazole?

The InChIKey is KFLCYWCBUULYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O2S/c1-17-22(20-15-19(34-14-11-27)10-12-32(20)30-17)26-29-23(18-7-3-2-4-8-18)24(36-26)25-28-16-33(31-25)21-9-5-6-13-35-21/h2-4,7-8,10,12,15-16,21H,5-6,9,11,13-14H2,1H3.

What are the key properties of 2-[5-(2-chloroethoxy)-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazole?

2-[5-(2-chloroethoxy)-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazole has a molecular weight of 521.05 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2-chloroethoxy)-2-methylpyrazolo[1,5-a]pyridin-3-yl]-5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazole is sourced from PubChem (CID 66855394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).