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

C25H18Cl2F2N8O — CID 167422273

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

3-chloro-4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-5-fluoropyridine (PubChem CID 167422273) has the molecular formula C25H18Cl2F2N8O and a molecular weight of 555.38 g/mol. Its IUPAC name is 3-chloro-4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-5-fluoropyridine.

Molecular Properties

• Compound Name: 3-chloro-4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-5-fluoropyridine
• PubChem CID: 167422273
• Molecular Formula: C25H18Cl2F2N8O
• Molecular Weight: 555.38 g/mol
• Exact Mass: 554.09
• IUPAC Name: 3-chloro-4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-5-fluoropyridine
• SMILES: [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1C(CC1CC1)n1cc(-c2c(F)cncc2Cl)cn1
• InChI: InChI=1S/C25H18Cl2F2N8O/c26-17-4-6-21(36-13-31-33-34-36)24(25(17)29)15-3-5-20(37(38)12-15)22(7-14-1-2-14)35-11-16(8-32-35)23-18(27)9-30-10-19(23)28/h3-6,8-14,22H,1-2,7H2
• InChIKey: HHZXBCQTDGQCBH-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 101.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.38
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 3-chloro-4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-5-fluoropyridine (CID 167422273) is 3-chloro-4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-5-fluoropyridine.

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

The canonical SMILES for 3-chloro-4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-5-fluoropyridine is [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1C(CC1CC1)n1cc(-c2c(F)cncc2Cl)cn1.

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

The InChIKey is HHZXBCQTDGQCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2F2N8O/c26-17-4-6-21(36-13-31-33-34-36)24(25(17)29)15-3-5-20(37(38)12-15)22(7-14-1-2-14)35-11-16(8-32-35)23-18(27)9-30-10-19(23)28/h3-6,8-14,22H,1-2,7H2.

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

3-chloro-4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-5-fluoropyridine has a molecular weight of 555.38 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-5-fluoropyridine is sourced from PubChem (CID 167422273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).