4-[1-[(1R)-1-[5-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid

C29H23ClF3N5O4 — CID 167422009

About 4-[1-[(1R)-1-[5-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid

4-[1-[(1R)-1-[5-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid (PubChem CID 167422009) has the molecular formula C29H23ClF3N5O4 and a molecular weight of 597.98 g/mol. Its IUPAC name is 4-[1-[(1R)-1-[5-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[(1R)-1-[5-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid
• PubChem CID: 167422009
• Molecular Formula: C29H23ClF3N5O4
• Molecular Weight: 597.98 g/mol
• Exact Mass: 597.14
• IUPAC Name: 4-[1-[(1R)-1-[5-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid
• SMILES: Cn1ccc(C[C@H](c2ccc(-c3cc(Cl)ccc3OCC(F)(F)F)c[n+]2[O-])n2cc(-c3ccc(C(=O)O)cc3)cn2)n1
• InChI: InChI=1S/C29H23ClF3N5O4/c1-36-11-10-23(35-36)13-26(37-15-21(14-34-37)18-2-4-19(5-3-18)28(39)40)25-8-6-20(16-38(25)41)24-12-22(30)7-9-27(24)42-17-29(31,32)33/h2-12,14-16,26H,13,17H2,1H3,(H,39,40)/t26-/m1/s1
• InChIKey: WIOLTUNDZOWCLI-AREMUKBSSA-N
• XLogP: 5.71
• TPSA: 109.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.98
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid?

The IUPAC name of 4-[1-[(1R)-1-[5-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid (CID 167422009) is 4-[1-[(1R)-1-[5-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid.

What is the SMILES notation for 4-[1-[(1R)-1-[5-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid?

The canonical SMILES for 4-[1-[(1R)-1-[5-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid is Cn1ccc(C[C@H](c2ccc(-c3cc(Cl)ccc3OCC(F)(F)F)c[n+]2[O-])n2cc(-c3ccc(C(=O)O)cc3)cn2)n1.

What is the InChIKey of 4-[1-[(1R)-1-[5-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid?

The InChIKey is WIOLTUNDZOWCLI-AREMUKBSSA-N. The full InChI is InChI=1S/C29H23ClF3N5O4/c1-36-11-10-23(35-36)13-26(37-15-21(14-34-37)18-2-4-19(5-3-18)28(39)40)25-8-6-20(16-38(25)41)24-12-22(30)7-9-27(24)42-17-29(31,32)33/h2-12,14-16,26H,13,17H2,1H3,(H,39,40)/t26-/m1/s1.

What are the key properties of 4-[1-[(1R)-1-[5-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid?

4-[1-[(1R)-1-[5-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid has a molecular weight of 597.98 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(1R)-1-[5-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 167422009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).