3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid

C95H79Cl4N13O17S5 — CID 167615941

About 3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid

3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid (PubChem CID 167615941) has the molecular formula C95H79Cl4N13O17S5 and a molecular weight of 1976.90 g/mol. Its IUPAC name is 3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
• PubChem CID: 167615941
• Molecular Formula: C95H79Cl4N13O17S5
• Molecular Weight: 1976.90 g/mol
• Exact Mass: 1973.31
• IUPAC Name: 3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
• SMILES: Cc1oncc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1Cl.Cn1ncnc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1Cl.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)c(Cl)cc2-n2cccc2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-n3cnnn3)c(Cl)cc2-n2cccc2)c1
• InChI: InChI=1S/C25H21ClN2O5S.C24H21ClN4O4S.C24H19ClN2O4S2.C22H18ClN5O4S/c1-15-21(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;25-20-13-21(27-9-1-2-10-27)17(11-19(20)22-7-8-26-32-22)14-33(30,31)23-12-16(24(28)29)5-6-18(23)15-3-4-15;23-18-11-19(27-7-1-2-8-27)16(9-20(18)28-13-24-25-26-28)12-33(31,32)21-10-15(22(29)30)5-6-17(21)14-3-4-14/h2-3,6-13,16H,4-5,14H2,1H3,(H,29,30);2-3,6-12,14-15H,4-5,13H2,1H3,(H,30,31);1-2,5-13,15H,3-4,14H2,(H,28,29);1-2,5-11,13-14H,3-4,12H2,(H,29,30)
• InChIKey: LSYAKBSSBNZWRL-UHFFFAOYSA-N
• XLogP: 19.58
• TPSA: 418.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1976.90
LogP ≤ 5	19.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

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-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?

The IUPAC name of 3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid (CID 167615941) is 3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid.

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

The canonical SMILES for 3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid is Cc1oncc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1Cl.Cn1ncnc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1Cl.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)c(Cl)cc2-n2cccc2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-n3cnnn3)c(Cl)cc2-n2cccc2)c1.

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

The InChIKey is LSYAKBSSBNZWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O5S.C24H21ClN4O4S.C24H19ClN2O4S2.C22H18ClN5O4S/c1-15-21(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;25-20-13-21(27-9-1-2-10-27)17(11-19(20)22-7-8-26-32-22)14-33(30,31)23-12-16(24(28)29)5-6-18(23)15-3-4-15;23-18-11-19(27-7-1-2-8-27)16(9-20(18)28-13-24-25-26-28)12-33(31,32)21-10-15(22(29)30)5-6-17(21)14-3-4-14/h2-3,6-13,16H,4-5,14H2,1H3,(H,29,30);2-3,6-12,14-15H,4-5,13H2,1H3,(H,30,31);1-2,5-13,15H,3-4,14H2,(H,28,29);1-2,5-11,13-14H,3-4,12H2,(H,29,30).

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

3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid has a molecular weight of 1976.90 g/mol, XLogP of 19.58, 28 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167615941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).