4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-2-pyridinyl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid

C30H22ClF4N8O2+ — CID 167421610

About 4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-2-pyridinyl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid

4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-2-pyridinyl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid (PubChem CID 167421610) has the molecular formula C30H22ClF4N8O2+ and a molecular weight of 638.01 g/mol. Its IUPAC name is 4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-2-pyridinyl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-2-pyridinyl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid
• PubChem CID: 167421610
• Molecular Formula: C30H22ClF4N8O2+
• Molecular Weight: 638.01 g/mol
• Exact Mass: 637.15
• IUPAC Name: 4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-2-pyridinyl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid
• SMILES: Cn1ccc(C[C@@H](c2ccc(-c3c(-[n+]4cc(C(F)(F)F)n[nH]4)ccc(Cl)c3F)cn2)n2cc(-c3ccc(C(=O)O)cc3)cn2)n1
• InChI: InChI=1S/C30H21ClF4N8O2/c1-41-11-10-21(39-41)12-25(42-15-20(14-37-42)17-2-4-18(5-3-17)29(44)45)23-8-6-19(13-36-23)27-24(9-7-22(31)28(27)32)43-16-26(38-40-43)30(33,34)35/h2-11,13-16,25H,12H2,1H3,(H,44,45)/p+1/t25-/m0/s1
• InChIKey: IIOVFOSEYGJWDA-VWLOTQADSA-O
• XLogP: 5.69
• TPSA: 118.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.01
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-2-pyridinyl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid?

The IUPAC name of 4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-2-pyridinyl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid (CID 167421610) is 4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-2-pyridinyl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid.

What is the SMILES notation for 4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-2-pyridinyl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid?

The canonical SMILES for 4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-2-pyridinyl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid is Cn1ccc(C[C@@H](c2ccc(-c3c(-[n+]4cc(C(F)(F)F)n[nH]4)ccc(Cl)c3F)cn2)n2cc(-c3ccc(C(=O)O)cc3)cn2)n1.

What is the InChIKey of 4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-2-pyridinyl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid?

The InChIKey is IIOVFOSEYGJWDA-VWLOTQADSA-O. The full InChI is InChI=1S/C30H21ClF4N8O2/c1-41-11-10-21(39-41)12-25(42-15-20(14-37-42)17-2-4-18(5-3-17)29(44)45)23-8-6-19(13-36-23)27-24(9-7-22(31)28(27)32)43-16-26(38-40-43)30(33,34)35/h2-11,13-16,25H,12H2,1H3,(H,44,45)/p+1/t25-/m0/s1.

What are the key properties of 4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-2-pyridinyl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid?

4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-2-pyridinyl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid has a molecular weight of 638.01 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)-2H-triazol-1-ium-1-yl]phenyl]-2-pyridinyl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 167421610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).