4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid

C25H22FN3O4S — CID 167568650

IUPAC4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid
SMILESCn1nccc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F
InChIInChI=1S/C25H22FN3O4S/c1-28-22(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/h2-3,6-14,16H,4-5,15H2,1H3,(H,30,31)
InChIKeyXWWWRLFIYSXGFE-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.57
Rot. Bonds7

About 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-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 (PubChem CID 167568650) has the molecular formula C25H22FN3O4S and a molecular weight of 479.53 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid
PubChem CID167568650
Molecular FormulaC25H22FN3O4S
Molecular Weight479.53 g/mol
Exact Mass479.13
IUPAC Name4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid
SMILESCn1nccc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F
InChIInChI=1S/C25H22FN3O4S/c1-28-22(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/h2-3,6-14,16H,4-5,15H2,1H3,(H,30,31)
InChIKeyXWWWRLFIYSXGFE-UHFFFAOYSA-N
XLogP4.57
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-[3-(2-Methylpyrazol-3-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
CID 70662951
4-[[1-[3-(1-Methylpyrazol-3-yl)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
CID 70663052
4-Cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid
CID 155271193
4-Cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoic acid
CID 155271209
Methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate
CID 155271264
4-Cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylanilino]sulfanylbenzoic acid
CID 155279913
4-Cyclopropyl-3-[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylanilino]sulfanylbenzoic acid
CID 155279923
2-[(3-Fluoro-4-pyrazol-1-ylphenyl)sulfonylmethyl]-4-phenylbenzoic acid
CID 161942056
4-Cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid
CID 167568648
4-Cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid
CID 167568649
4-Ethyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167587270
3-[(5-Cyano-4-fluoro-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167593517

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid (CID 167568650) is 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid is Cn1nccc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F.
What is the InChIKey of 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid?
The InChIKey is XWWWRLFIYSXGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4S/c1-28-22(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/h2-3,6-14,16H,4-5,15H2,1H3,(H,30,31).
What are the key properties of 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-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 has a molecular weight of 479.53 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167568650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).