1-N-(4-chlorophenyl)-5-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-formylpyrazolidine-1,5-dicarboxamide

C25H22ClFN4O5S — CID 91608323

IUPAC1-N-(4-chlorophenyl)-5-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-formylpyrazolidine-1,5-dicarboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(C=O)NN2C(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C25H22ClFN4O5S/c1-37(35,36)23-5-3-2-4-19(23)15-6-11-21(20(27)12-15)29-24(33)22-13-18(14-32)30-31(22)25(34)28-17-9-7-16(26)8-10-17/h2-12,14,18,22,30H,13H2,1H3,(H,28,34)(H,29,33)
InChIKeyZTQQDWRVQXPBQX-UHFFFAOYSA-N
MW544.99 g/mol
LogP3.87
Rot. Bonds6

About 1-N-(4-chlorophenyl)-5-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-formylpyrazolidine-1,5-dicarboxamide

1-N-(4-chlorophenyl)-5-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-formylpyrazolidine-1,5-dicarboxamide (PubChem CID 91608323) has the molecular formula C25H22ClFN4O5S and a molecular weight of 544.99 g/mol. Its IUPAC name is 1-N-(4-chlorophenyl)-5-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-formylpyrazolidine-1,5-dicarboxamide.

Molecular Properties

Compound Name1-N-(4-chlorophenyl)-5-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-formylpyrazolidine-1,5-dicarboxamide
PubChem CID91608323
Molecular FormulaC25H22ClFN4O5S
Molecular Weight544.99 g/mol
Exact Mass544.10
IUPAC Name1-N-(4-chlorophenyl)-5-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-formylpyrazolidine-1,5-dicarboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(C=O)NN2C(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C25H22ClFN4O5S/c1-37(35,36)23-5-3-2-4-19(23)15-6-11-21(20(27)12-15)29-24(33)22-13-18(14-32)30-31(22)25(34)28-17-9-7-16(26)8-10-17/h2-12,14,18,22,30H,13H2,1H3,(H,28,34)(H,29,33)
InChIKeyZTQQDWRVQXPBQX-UHFFFAOYSA-N
XLogP3.87
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.99
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2R,4S)-1-N-(4-chlorophenyl)-4-fluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 16749090
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-(methylamino)pyrrolidine-1,2-dicarboxamide
CID 68807826
(2R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-oxopyrrolidine-1,2-dicarboxamide
CID 16749189
(2R,4R)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-N-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 58619595
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 21026059
1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 21026105
3-(aminomethyl)-1-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cyclobutane-1-carboxamide
CID 90935283
2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 21025982
1-N-(3,4-difluorophenyl)-2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 21025983
1-(4-chlorophenyl)-3-[(3R)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]urea
CID 129227177
1-N-(4-chlorophenyl)-2-N-[3-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 68808032
5-N-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-5-methyl-4H-pyrazole-1,5-dicarboxamide
CID 68805187

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-chlorophenyl)-5-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-formylpyrazolidine-1,5-dicarboxamide?
The IUPAC name of 1-N-(4-chlorophenyl)-5-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-formylpyrazolidine-1,5-dicarboxamide (CID 91608323) is 1-N-(4-chlorophenyl)-5-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-formylpyrazolidine-1,5-dicarboxamide.
What is the SMILES notation for 1-N-(4-chlorophenyl)-5-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-formylpyrazolidine-1,5-dicarboxamide?
The canonical SMILES for 1-N-(4-chlorophenyl)-5-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-formylpyrazolidine-1,5-dicarboxamide is CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2CC(C=O)NN2C(=O)Nc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 1-N-(4-chlorophenyl)-5-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-formylpyrazolidine-1,5-dicarboxamide?
The InChIKey is ZTQQDWRVQXPBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O5S/c1-37(35,36)23-5-3-2-4-19(23)15-6-11-21(20(27)12-15)29-24(33)22-13-18(14-32)30-31(22)25(34)28-17-9-7-16(26)8-10-17/h2-12,14,18,22,30H,13H2,1H3,(H,28,34)(H,29,33).
What are the key properties of 1-N-(4-chlorophenyl)-5-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-formylpyrazolidine-1,5-dicarboxamide?
1-N-(4-chlorophenyl)-5-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-formylpyrazolidine-1,5-dicarboxamide has a molecular weight of 544.99 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-chlorophenyl)-5-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-formylpyrazolidine-1,5-dicarboxamide is sourced from PubChem (CID 91608323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).