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-methylindazole

C28H23ClFN9O — CID 167422411

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-methylindazole

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-methylindazole (PubChem CID 167422411) has the molecular formula C28H23ClFN9O and a molecular weight of 556.01 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-methylindazole.

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-methylindazole
• PubChem CID: 167422411
• Molecular Formula: C28H23ClFN9O
• Molecular Weight: 556.01 g/mol
• Exact Mass: 555.17
• 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-methylindazole
• SMILES: Cn1ncc2cc(-c3cnn(C(CC4CC4)c4ccc(-c5c(-n6cnnn6)ccc(Cl)c5F)c[n+]4[O-])c3)ccc21
• InChI: InChI=1S/C28H23ClFN9O/c1-36-23-7-4-18(11-20(23)12-32-36)21-13-33-37(14-21)26(10-17-2-3-17)24-8-5-19(15-39(24)40)27-25(38-16-31-34-35-38)9-6-22(29)28(27)30/h4-9,11-17,26H,2-3,10H2,1H3
• InChIKey: USURTGFJHUKCRD-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 106.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.01
LogP ≤ 5	4.89
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-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1-methylindazole?

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-methylindazole (CID 167422411) 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-methylindazole.

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-methylindazole?

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-methylindazole is Cn1ncc2cc(-c3cnn(C(CC4CC4)c4ccc(-c5c(-n6cnnn6)ccc(Cl)c5F)c[n+]4[O-])c3)ccc21.

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-methylindazole?

The InChIKey is USURTGFJHUKCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN9O/c1-36-23-7-4-18(11-20(23)12-32-36)21-13-33-37(14-21)26(10-17-2-3-17)24-8-5-19(15-39(24)40)27-25(38-16-31-34-35-38)9-6-22(29)28(27)30/h4-9,11-17,26H,2-3,10H2,1H3.

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-methylindazole?

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-methylindazole has a molecular weight of 556.01 g/mol, XLogP of 4.89, 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-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1-methylindazole is sourced from PubChem (CID 167422411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).