4-[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-thiazole

C23H18ClFN8OS — CID 167422431

About 4-[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-thiazole

4-[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-thiazole (PubChem CID 167422431) has the molecular formula C23H18ClFN8OS and a molecular weight of 508.97 g/mol. Its IUPAC name is 4-[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-thiazole.

Molecular Properties

• Compound Name: 4-[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-thiazole
• PubChem CID: 167422431
• Molecular Formula: C23H18ClFN8OS
• Molecular Weight: 508.97 g/mol
• Exact Mass: 508.10
• IUPAC Name: 4-[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-thiazole
• SMILES: [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1C(CC1CC1)n1cc(-c2cnsc2)cn1
• InChI: InChI=1S/C23H18ClFN8OS/c24-18-4-6-20(32-13-26-29-30-32)22(23(18)25)15-3-5-19(33(34)11-15)21(7-14-1-2-14)31-10-16(8-27-31)17-9-28-35-12-17/h3-6,8-14,21H,1-2,7H2
• InChIKey: XTHWSWHGNLSDOP-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 101.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.97
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 4-[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-thiazole?

The IUPAC name of 4-[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-thiazole (CID 167422431) is 4-[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-thiazole.

What is the SMILES notation for 4-[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-thiazole?

The canonical SMILES for 4-[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-thiazole is [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1C(CC1CC1)n1cc(-c2cnsc2)cn1.

What is the InChIKey of 4-[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-thiazole?

The InChIKey is XTHWSWHGNLSDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN8OS/c24-18-4-6-20(32-13-26-29-30-32)22(23(18)25)15-3-5-19(33(34)11-15)21(7-14-1-2-14)31-10-16(8-27-31)17-9-28-35-12-17/h3-6,8-14,21H,1-2,7H2.

What are the key properties of 4-[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-thiazole?

4-[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-thiazole has a molecular weight of 508.97 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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-thiazole is sourced from PubChem (CID 167422431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).