4-[1-[[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]benzoic acid

C26H19ClFN10O2+ — CID 167421491

About 4-[1-[[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]benzoic acid

4-[1-[[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]benzoic acid (PubChem CID 167421491) has the molecular formula C26H19ClFN10O2+ and a molecular weight of 557.96 g/mol. Its IUPAC name is 4-[1-[[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]benzoic acid
• PubChem CID: 167421491
• Molecular Formula: C26H19ClFN10O2+
• Molecular Weight: 557.96 g/mol
• Exact Mass: 557.14
• IUPAC Name: 4-[1-[[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]benzoic acid
• SMILES: Cn1cc(C(c2ccc(-c3c(-[n+]4cnn[nH]4)ccc(Cl)c3F)cn2)n2cc(-c3ccc(C(=O)O)cc3)cn2)nn1
• InChI: InChI=1S/C26H18ClFN10O2/c1-36-13-21(32-34-36)25(37-12-18(11-31-37)15-2-4-16(5-3-15)26(39)40)20-8-6-17(10-29-20)23-22(38-14-30-33-35-38)9-7-19(27)24(23)28/h2-14,25H,1H3,(H,39,40)/p+1
• InChIKey: RNPWIECQTDNPEG-UHFFFAOYSA-O
• XLogP: 3.26
• TPSA: 144.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.96
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]benzoic acid?

The IUPAC name of 4-[1-[[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]benzoic acid (CID 167421491) is 4-[1-[[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]benzoic acid.

What is the SMILES notation for 4-[1-[[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]benzoic acid?

The canonical SMILES for 4-[1-[[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]benzoic acid is Cn1cc(C(c2ccc(-c3c(-[n+]4cnn[nH]4)ccc(Cl)c3F)cn2)n2cc(-c3ccc(C(=O)O)cc3)cn2)nn1.

What is the InChIKey of 4-[1-[[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]benzoic acid?

The InChIKey is RNPWIECQTDNPEG-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H18ClFN10O2/c1-36-13-21(32-34-36)25(37-12-18(11-31-37)15-2-4-16(5-3-15)26(39)40)20-8-6-17(10-29-20)23-22(38-14-30-33-35-38)9-7-19(27)24(23)28/h2-14,25H,1H3,(H,39,40)/p+1.

What are the key properties of 4-[1-[[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]benzoic acid?

4-[1-[[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]benzoic acid has a molecular weight of 557.96 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 167421491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).