4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-piperidin-1-ylsulfonylbenzamide

C23H25ClN4O4S — CID 2992617

IUPAC4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-piperidin-1-ylsulfonylbenzamide
SMILESCc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H25ClN4O4S/c1-16-21(23(30)28(26(16)2)18-9-5-3-6-10-18)25-22(29)17-11-12-19(24)20(15-17)33(31,32)27-13-7-4-8-14-27/h3,5-6,9-12,15H,4,7-8,13-14H2,1-2H3,(H,25,29)
InChIKeyXKRZPQYEILEJCY-UHFFFAOYSA-N
MW489.00 g/mol
LogP3.56
Rot. Bonds5

About 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-piperidin-1-ylsulfonylbenzamide

4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 2992617) has the molecular formula C23H25ClN4O4S and a molecular weight of 489.00 g/mol. Its IUPAC name is 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-piperidin-1-ylsulfonylbenzamide
PubChem CID2992617
Molecular FormulaC23H25ClN4O4S
Molecular Weight489.00 g/mol
Exact Mass488.13
IUPAC Name4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-piperidin-1-ylsulfonylbenzamide
SMILESCc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H25ClN4O4S/c1-16-21(23(30)28(26(16)2)18-9-5-3-6-10-18)25-22(29)17-11-12-19(24)20(15-17)33(31,32)27-13-7-4-8-14-27/h3,5-6,9-12,15H,4,7-8,13-14H2,1-2H3,(H,25,29)
InChIKeyXKRZPQYEILEJCY-UHFFFAOYSA-N
XLogP3.56
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.00
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(dimethylsulfamoyl)benzamide
CID 26499964
4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 2329120
3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 789711
4-chloro-N-(2-chloro-4,6-dimethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 3972572
3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-methyl-6-propan-2-ylphenyl)benzamide
CID 2347442
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
4-chloro-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]-3-[methyl(phenyl)sulfamoyl]benzamide
CID 4198300
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-formylpiperazin-1-yl)sulfonylbenzamide
CID 19258218
4-chloro-N-(3,5-dimethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2683305
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 4857987
N'-benzoyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2543514
4-chloro-N-(3,5-dimethylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2710139

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-piperidin-1-ylsulfonylbenzamide (CID 2992617) is 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-piperidin-1-ylsulfonylbenzamide is Cc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is XKRZPQYEILEJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4S/c1-16-21(23(30)28(26(16)2)18-9-5-3-6-10-18)25-22(29)17-11-12-19(24)20(15-17)33(31,32)27-13-7-4-8-14-27/h3,5-6,9-12,15H,4,7-8,13-14H2,1-2H3,(H,25,29).
What are the key properties of 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-piperidin-1-ylsulfonylbenzamide?
4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 489.00 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2992617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).