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

C97H79Cl3FN17O16S4 — CID 167653189

IUPAC3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid
SMILESCn1nccc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1Cl.Cn1ncnc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1Cl.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-n3cnnn3)c(Cl)cc2-c2ccccn2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-n3cnnn3)c(F)cc2-c2ccccn2)c1
InChIInChI=1S/C26H22ClN3O4S.C25H21ClN4O4S.C23H18ClN5O4S.C23H18FN5O4S/c1-30-24(9-11-29-30)21-12-18(20(14-22(21)27)23-4-2-3-10-28-23)15-35(33,34)25-13-17(26(31)32)7-8-19(25)16-5-6-16;1-30-24(28-14-29-30)20-10-17(19(12-21(20)26)22-4-2-3-9-27-22)13-35(33,34)23-11-16(25(31)32)7-8-18(23)15-5-6-15;2*24-19-11-18(20-3-1-2-8-25-20)16(9-21(19)29-13-26-27-28-29)12-34(32,33)22-10-15(23(30)31)6-7-17(22)14-4-5-14/h2-4,7-14,16H,5-6,15H2,1H3,(H,31,32);2-4,7-12,14-15H,5-6,13H2,1H3,(H,31,32);2*1-3,6-11,13-14H,4-5,12H2,(H,30,31)
InChIKeyQWKSEKWDQLUMRB-UHFFFAOYSA-N
MW1992.43 g/mol
LogP17.44
Rot. Bonds28

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

3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167653189) has the molecular formula C97H79Cl3FN17O16S4 and a molecular weight of 1992.43 g/mol. Its IUPAC name is 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167653189
Molecular FormulaC97H79Cl3FN17O16S4
Molecular Weight1992.43 g/mol
Exact Mass1989.38
IUPAC Name3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid
SMILESCn1nccc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1Cl.Cn1ncnc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1Cl.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-n3cnnn3)c(Cl)cc2-c2ccccn2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-n3cnnn3)c(F)cc2-c2ccccn2)c1
InChIInChI=1S/C26H22ClN3O4S.C25H21ClN4O4S.C23H18ClN5O4S.C23H18FN5O4S/c1-30-24(9-11-29-30)21-12-18(20(14-22(21)27)23-4-2-3-10-28-23)15-35(33,34)25-13-17(26(31)32)7-8-19(25)16-5-6-16;1-30-24(28-14-29-30)20-10-17(19(12-21(20)26)22-4-2-3-9-27-22)13-35(33,34)23-11-16(25(31)32)7-8-18(23)15-5-6-15;2*24-19-11-18(20-3-1-2-8-25-20)16(9-21(19)29-13-26-27-28-29)12-34(32,33)22-10-15(23(30)31)6-7-17(22)14-4-5-14/h2-4,7-14,16H,5-6,15H2,1H3,(H,31,32);2-4,7-12,14-15H,5-6,13H2,1H3,(H,31,32);2*1-3,6-11,13-14H,4-5,12H2,(H,30,31)
InChIKeyQWKSEKWDQLUMRB-UHFFFAOYSA-N
XLogP17.44
TPSA473.05 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds28
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001992.43
LogP ≤ 517.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Analyze 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

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
3-[[5-cyano-4-fluoro-2-(3H-pyrrol-2-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[4-methyl-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid
CID 167622939
3-[[4-Chloro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-methyl-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid
CID 167637053
3-[[5-cyano-4-fluoro-2-(3H-pyrrol-5-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid
CID 167683969

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid (CID 167653189) is 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid is Cn1nccc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1Cl.Cn1ncnc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1Cl.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-n3cnnn3)c(Cl)cc2-c2ccccn2)c1.O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-n3cnnn3)c(F)cc2-c2ccccn2)c1.
What is the InChIKey of 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is QWKSEKWDQLUMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O4S.C25H21ClN4O4S.C23H18ClN5O4S.C23H18FN5O4S/c1-30-24(9-11-29-30)21-12-18(20(14-22(21)27)23-4-2-3-10-28-23)15-35(33,34)25-13-17(26(31)32)7-8-19(25)16-5-6-16;1-30-24(28-14-29-30)20-10-17(19(12-21(20)26)22-4-2-3-9-27-22)13-35(33,34)23-11-16(25(31)32)7-8-18(23)15-5-6-15;2*24-19-11-18(20-3-1-2-8-25-20)16(9-21(19)29-13-26-27-28-29)12-34(32,33)22-10-15(23(30)31)6-7-17(22)14-4-5-14/h2-4,7-14,16H,5-6,15H2,1H3,(H,31,32);2-4,7-12,14-15H,5-6,13H2,1H3,(H,31,32);2*1-3,6-11,13-14H,4-5,12H2,(H,30,31).
What are the key properties of 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid?
3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 1992.43 g/mol, XLogP of 17.44, 28 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;3-[[4-chloro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid;4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167653189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).