5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1,2,4-thiadiazole

C22H17ClFN9OS — CID 167422405

About 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1,2,4-thiadiazole

5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1,2,4-thiadiazole (PubChem CID 167422405) has the molecular formula C22H17ClFN9OS and a molecular weight of 509.96 g/mol. Its IUPAC name is 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1,2,4-thiadiazole.

Molecular Properties

• Compound Name: 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1,2,4-thiadiazole
• PubChem CID: 167422405
• Molecular Formula: C22H17ClFN9OS
• Molecular Weight: 509.96 g/mol
• Exact Mass: 509.09
• IUPAC Name: 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1,2,4-thiadiazole
• SMILES: [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1C(CC1CC1)n1cc(-c2ncns2)cn1
• InChI: InChI=1S/C22H17ClFN9OS/c23-16-4-6-18(32-12-26-29-30-32)20(21(16)24)14-3-5-17(33(34)10-14)19(7-13-1-2-13)31-9-15(8-27-31)22-25-11-28-35-22/h3-6,8-13,19H,1-2,7H2
• InChIKey: DKKVKUKIHRGXKQ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 114.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.96
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1,2,4-thiadiazole?

The IUPAC name of 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1,2,4-thiadiazole (CID 167422405) is 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1,2,4-thiadiazole.

What is the SMILES notation for 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1,2,4-thiadiazole?

The canonical SMILES for 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1,2,4-thiadiazole is [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1C(CC1CC1)n1cc(-c2ncns2)cn1.

What is the InChIKey of 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1,2,4-thiadiazole?

The InChIKey is DKKVKUKIHRGXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN9OS/c23-16-4-6-18(32-12-26-29-30-32)20(21(16)24)14-3-5-17(33(34)10-14)19(7-13-1-2-13)31-9-15(8-27-31)22-25-11-28-35-22/h3-6,8-13,19H,1-2,7H2.

What are the key properties of 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1,2,4-thiadiazole?

5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1,2,4-thiadiazole has a molecular weight of 509.96 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 167422405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).