5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-2-[(1S)-2-(1-propan-2-ylpyrazol-3-yl)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyridin-1-ium

C29H23ClF4N10O — CID 167422845

About 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-2-[(1S)-2-(1-propan-2-ylpyrazol-3-yl)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyridin-1-ium

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-2-[(1S)-2-(1-propan-2-ylpyrazol-3-yl)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyridin-1-ium (PubChem CID 167422845) has the molecular formula C29H23ClF4N10O and a molecular weight of 639.02 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-2-[(1S)-2-(1-propan-2-ylpyrazol-3-yl)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyridin-1-ium.

Molecular Properties

• Compound Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-2-[(1S)-2-(1-propan-2-ylpyrazol-3-yl)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyridin-1-ium
• PubChem CID: 167422845
• Molecular Formula: C29H23ClF4N10O
• Molecular Weight: 639.02 g/mol
• Exact Mass: 638.17
• IUPAC Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-2-[(1S)-2-(1-propan-2-ylpyrazol-3-yl)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyridin-1-ium
• SMILES: CC(C)n1ccc(C[C@@H](c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])n2cc(-c3ccnc(C(F)(F)F)c3)cn2)n1
• InChI: InChI=1S/C29H23ClF4N10O/c1-17(2)41-10-8-21(38-41)12-25(42-14-20(13-37-42)18-7-9-35-26(11-18)29(32,33)34)23-5-3-19(15-44(23)45)27-24(43-16-36-39-40-43)6-4-22(30)28(27)31/h3-11,13-17,25H,12H2,1-2H3/t25-/m0/s1
• InChIKey: ZOLUZGUZYWXXSQ-VWLOTQADSA-N
• XLogP: 5.64
• TPSA: 119.07 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.02
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-2-[(1S)-2-(1-propan-2-ylpyrazol-3-yl)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyridin-1-ium?

The IUPAC name of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-2-[(1S)-2-(1-propan-2-ylpyrazol-3-yl)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyridin-1-ium (CID 167422845) is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-2-[(1S)-2-(1-propan-2-ylpyrazol-3-yl)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyridin-1-ium.

What is the SMILES notation for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-2-[(1S)-2-(1-propan-2-ylpyrazol-3-yl)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyridin-1-ium?

The canonical SMILES for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-2-[(1S)-2-(1-propan-2-ylpyrazol-3-yl)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyridin-1-ium is CC(C)n1ccc(C[C@@H](c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])n2cc(-c3ccnc(C(F)(F)F)c3)cn2)n1.

What is the InChIKey of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-2-[(1S)-2-(1-propan-2-ylpyrazol-3-yl)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyridin-1-ium?

The InChIKey is ZOLUZGUZYWXXSQ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H23ClF4N10O/c1-17(2)41-10-8-21(38-41)12-25(42-14-20(13-37-42)18-7-9-35-26(11-18)29(32,33)34)23-5-3-19(15-44(23)45)27-24(43-16-36-39-40-43)6-4-22(30)28(27)31/h3-11,13-17,25H,12H2,1-2H3/t25-/m0/s1.

What are the key properties of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-2-[(1S)-2-(1-propan-2-ylpyrazol-3-yl)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyridin-1-ium?

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-2-[(1S)-2-(1-propan-2-ylpyrazol-3-yl)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyridin-1-ium has a molecular weight of 639.02 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxido-2-[(1S)-2-(1-propan-2-ylpyrazol-3-yl)-1-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]ethyl]pyridin-1-ium is sourced from PubChem (CID 167422845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).