4-[1-[(1R)-1-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoic acid

C29H19Cl2F3N8O3 — CID 170519174

About 4-[1-[(1R)-1-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoic acid

4-[1-[(1R)-1-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoic acid (PubChem CID 170519174) has the molecular formula C29H19Cl2F3N8O3 and a molecular weight of 655.42 g/mol. Its IUPAC name is 4-[1-[(1R)-1-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[(1R)-1-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoic acid
• PubChem CID: 170519174
• Molecular Formula: C29H19Cl2F3N8O3
• Molecular Weight: 655.42 g/mol
• Exact Mass: 654.09
• IUPAC Name: 4-[1-[(1R)-1-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2cnn([C@H](Cc3ccn(C(F)F)n3)c3ccc(-c4c(-n5cc(Cl)nn5)ccc(Cl)c4F)c[n+]3[O-])c2)cc1
• InChI: InChI=1S/C29H19Cl2F3N8O3/c30-21-6-8-23(41-15-25(31)36-38-41)26(27(21)32)18-5-7-22(42(45)14-18)24(11-20-9-10-39(37-20)29(33)34)40-13-19(12-35-40)16-1-3-17(4-2-16)28(43)44/h1-10,12-15,24,29H,11H2,(H,43,44)/t24-/m1/s1
• InChIKey: JUPHFIPLIFSPKA-XMMPIXPASA-N
• XLogP: 6.00
• TPSA: 130.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.42
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
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-[(1R)-1-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoic acid?

The IUPAC name of 4-[1-[(1R)-1-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoic acid (CID 170519174) is 4-[1-[(1R)-1-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoic acid.

What is the SMILES notation for 4-[1-[(1R)-1-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoic acid?

The canonical SMILES for 4-[1-[(1R)-1-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2cnn([C@H](Cc3ccn(C(F)F)n3)c3ccc(-c4c(-n5cc(Cl)nn5)ccc(Cl)c4F)c[n+]3[O-])c2)cc1.

What is the InChIKey of 4-[1-[(1R)-1-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoic acid?

The InChIKey is JUPHFIPLIFSPKA-XMMPIXPASA-N. The full InChI is InChI=1S/C29H19Cl2F3N8O3/c30-21-6-8-23(41-15-25(31)36-38-41)26(27(21)32)18-5-7-22(42(45)14-18)24(11-20-9-10-39(37-20)29(33)34)40-13-19(12-35-40)16-1-3-17(4-2-16)28(43)44/h1-10,12-15,24,29H,11H2,(H,43,44)/t24-/m1/s1.

What are the key properties of 4-[1-[(1R)-1-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoic acid?

4-[1-[(1R)-1-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoic acid has a molecular weight of 655.42 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(1R)-1-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 170519174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).