5-[1-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-3H-2-benzofuran-1-one

C28H22ClN7O3 — CID 167421696

About 5-[1-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-3H-2-benzofuran-1-one

5-[1-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-3H-2-benzofuran-1-one (PubChem CID 167421696) has the molecular formula C28H22ClN7O3 and a molecular weight of 539.98 g/mol. Its IUPAC name is 5-[1-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 5-[1-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-3H-2-benzofuran-1-one
• PubChem CID: 167421696
• Molecular Formula: C28H22ClN7O3
• Molecular Weight: 539.98 g/mol
• Exact Mass: 539.15
• IUPAC Name: 5-[1-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-3H-2-benzofuran-1-one
• SMILES: O=C1OCc2cc(-c3cnn(C(CC4CC4)c4ccc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]4[O-])c3)ccc21
• InChI: InChI=1S/C28H22ClN7O3/c29-22-5-8-25(35-16-30-32-33-35)24(11-22)19-4-7-26(36(38)14-19)27(9-17-1-2-17)34-13-21(12-31-34)18-3-6-23-20(10-18)15-39-28(23)37/h3-8,10-14,16-17,27H,1-2,9,15H2
• InChIKey: OMOURCYHDDYOHK-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 114.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.98
LogP ≤ 5	4.54
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 5-[1-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-3H-2-benzofuran-1-one?

The IUPAC name of 5-[1-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-3H-2-benzofuran-1-one (CID 167421696) is 5-[1-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-3H-2-benzofuran-1-one.

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

The canonical SMILES for 5-[1-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-3H-2-benzofuran-1-one is O=C1OCc2cc(-c3cnn(C(CC4CC4)c4ccc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]4[O-])c3)ccc21.

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

The InChIKey is OMOURCYHDDYOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN7O3/c29-22-5-8-25(35-16-30-32-33-35)24(11-22)19-4-7-26(36(38)14-19)27(9-17-1-2-17)34-13-21(12-31-34)18-3-6-23-20(10-18)15-39-28(23)37/h3-8,10-14,16-17,27H,1-2,9,15H2.

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

5-[1-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-3H-2-benzofuran-1-one has a molecular weight of 539.98 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 167421696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).