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

C25H23N3O4S — CID 167573325

IUPAC4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid
SMILESCn1nccc1-c1ccc(-n2cccc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C25H23N3O4S/c1-27-22(10-11-26-27)18-7-9-23(28-12-2-3-13-28)20(14-18)16-33(31,32)24-15-19(25(29)30)6-8-21(24)17-4-5-17/h2-3,6-15,17H,4-5,16H2,1H3,(H,29,30)
InChIKeyGEUKCWGRSROPLG-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.43
Rot. Bonds7

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

4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid (PubChem CID 167573325) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid
PubChem CID167573325
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid
SMILESCn1nccc1-c1ccc(-n2cccc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C25H23N3O4S/c1-27-22(10-11-26-27)18-7-9-23(28-12-2-3-13-28)20(14-18)16-33(31,32)24-15-19(25(29)30)6-8-21(24)17-4-5-17/h2-3,6-15,17H,4-5,16H2,1H3,(H,29,30)
InChIKeyGEUKCWGRSROPLG-UHFFFAOYSA-N
XLogP4.43
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.43
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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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid (CID 167573325) is 4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid is Cn1nccc1-c1ccc(-n2cccc2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.
What is the InChIKey of 4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid?
The InChIKey is GEUKCWGRSROPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-27-22(10-11-26-27)18-7-9-23(28-12-2-3-13-28)20(14-18)16-33(31,32)24-15-19(25(29)30)6-8-21(24)17-4-5-17/h2-3,6-15,17H,4-5,16H2,1H3,(H,29,30).
What are the key properties of 4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid?
4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid has a molecular weight of 461.54 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167573325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).