methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate

C25H23FN4O4S — CID 155271264

IUPACmethyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccnn3C)c(F)cc2-n2cccc2)c1
InChIInChI=1S/C25H23FN4O4S/c1-29-22(9-10-27-29)19-14-21(23(15-20(19)26)30-11-3-4-12-30)28-35(32,33)24-13-17(25(31)34-2)7-8-18(24)16-5-6-16/h3-4,7-16,28H,5-6H2,1-2H3
InChIKeyUPMLPTKPENPDHB-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.48
Rot. Bonds7

About methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate

methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate (PubChem CID 155271264) has the molecular formula C25H23FN4O4S and a molecular weight of 494.55 g/mol. Its IUPAC name is methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate
PubChem CID155271264
Molecular FormulaC25H23FN4O4S
Molecular Weight494.55 g/mol
Exact Mass494.14
IUPAC Namemethyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccnn3C)c(F)cc2-n2cccc2)c1
InChIInChI=1S/C25H23FN4O4S/c1-29-22(9-10-27-29)19-14-21(23(15-20(19)26)30-11-3-4-12-30)28-35(32,33)24-13-17(25(31)34-2)7-8-18(24)16-5-6-16/h3-4,7-16,28H,5-6H2,1-2H3
InChIKeyUPMLPTKPENPDHB-UHFFFAOYSA-N
XLogP4.48
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate (CID 155271264) is methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate is COC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccnn3C)c(F)cc2-n2cccc2)c1.
What is the InChIKey of methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate?
The InChIKey is UPMLPTKPENPDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O4S/c1-29-22(9-10-27-29)19-14-21(23(15-20(19)26)30-11-3-4-12-30)28-35(32,33)24-13-17(25(31)34-2)7-8-18(24)16-5-6-16/h3-4,7-16,28H,5-6H2,1-2H3.
What are the key properties of methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate?
methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate has a molecular weight of 494.55 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoate is sourced from PubChem (CID 155271264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).