3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid

C99H86ClF3N12O17S4 — CID 167568647

About 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid

3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid (PubChem CID 167568647) has the molecular formula C99H86ClF3N12O17S4 and a molecular weight of 1936.56 g/mol. Its IUPAC name is 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid
• PubChem CID: 167568647
• Molecular Formula: C99H86ClF3N12O17S4
• Molecular Weight: 1936.56 g/mol
• Exact Mass: 1934.48
• IUPAC Name: 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid
• SMILES: Cc1oncc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F.Cn1nccc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1Cl.Cn1nccc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F.Cn1ncnc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F
• InChI: InChI=1S/C25H22ClN3O4S.C25H22FN3O4S.C25H21FN2O5S.C24H21FN4O4S/c2*1-28-22(8-9-27-28)20-12-18(23(14-21(20)26)29-10-2-3-11-29)15-34(32,33)24-13-17(25(30)31)6-7-19(24)16-4-5-16;1-15-21(13-27-33-15)20-10-18(23(12-22(20)26)28-8-2-3-9-28)14-34(31,32)24-11-17(25(29)30)6-7-19(24)16-4-5-16;1-28-23(26-14-27-28)19-10-17(21(12-20(19)25)29-8-2-3-9-29)13-34(32,33)22-11-16(24(30)31)6-7-18(22)15-4-5-15/h2*2-3,6-14,16H,4-5,15H2,1H3,(H,30,31);2-3,6-13,16H,4-5,14H2,1H3,(H,29,30);2-3,6-12,14-15H,4-5,13H2,1H3,(H,30,31)
• InChIKey: FPJKIVSGWZZWCS-UHFFFAOYSA-N
• XLogP: 18.74
• TPSA: 397.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1936.56
LogP ≤ 5	18.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid?

The IUPAC name of 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid (CID 167568647) is 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid.

What is the SMILES notation for 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid?

The canonical SMILES for 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid is Cc1oncc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F.Cn1nccc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1Cl.Cn1nccc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F.Cn1ncnc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F.

What is the InChIKey of 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid?

The InChIKey is FPJKIVSGWZZWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4S.C25H22FN3O4S.C25H21FN2O5S.C24H21FN4O4S/c2*1-28-22(8-9-27-28)20-12-18(23(14-21(20)26)29-10-2-3-11-29)15-34(32,33)24-13-17(25(30)31)6-7-19(24)16-4-5-16;1-15-21(13-27-33-15)20-10-18(23(12-22(20)26)28-8-2-3-9-28)14-34(31,32)24-11-17(25(29)30)6-7-19(24)16-4-5-16;1-28-23(26-14-27-28)19-10-17(21(12-20(19)25)29-8-2-3-9-29)13-34(32,33)22-11-16(24(30)31)6-7-18(22)15-4-5-15/h2*2-3,6-14,16H,4-5,15H2,1H3,(H,30,31);2-3,6-13,16H,4-5,14H2,1H3,(H,29,30);2-3,6-12,14-15H,4-5,13H2,1H3,(H,30,31).

What are the key properties of 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid?

3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid has a molecular weight of 1936.56 g/mol, XLogP of 18.74, 28 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167568647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).