N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-formylpiperazin-1-yl)sulfonylbenzamide

C23H25N5O5S — CID 19258218

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-formylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1c(NC(=O)c2ccc(S(=O)(=O)N3CCN(C=O)CC3)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H25N5O5S/c1-17-21(23(31)28(25(17)2)19-6-4-3-5-7-19)24-22(30)18-8-10-20(11-9-18)34(32,33)27-14-12-26(16-29)13-15-27/h3-11,16H,12-15H2,1-2H3,(H,24,30)
InChIKeyJCQPIZZJYHRRFS-UHFFFAOYSA-N
MW483.55 g/mol
LogP1.20
Rot. Bonds6

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-formylpiperazin-1-yl)sulfonylbenzamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-formylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 19258218) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-formylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-formylpiperazin-1-yl)sulfonylbenzamide
PubChem CID19258218
Molecular FormulaC23H25N5O5S
Molecular Weight483.55 g/mol
Exact Mass483.16
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-formylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1c(NC(=O)c2ccc(S(=O)(=O)N3CCN(C=O)CC3)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H25N5O5S/c1-17-21(23(31)28(25(17)2)19-6-4-3-5-7-19)24-22(30)18-8-10-20(11-9-18)34(32,33)27-14-12-26(16-29)13-15-27/h3-11,16H,12-15H2,1-2H3,(H,24,30)
InChIKeyJCQPIZZJYHRRFS-UHFFFAOYSA-N
XLogP1.20
TPSA113.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
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CID 30683562
4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 2992617
methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]benzoate
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CID 4857987
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-phenylbenzamide
CID 24643280
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CID 53285976
4-[cyclohexyl(methyl)sulfamoyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 60617104
4-[benzenesulfonyl(methyl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 1107853
3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 2427885
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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-formylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-formylpiperazin-1-yl)sulfonylbenzamide (CID 19258218) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-formylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-formylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-formylpiperazin-1-yl)sulfonylbenzamide is Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCN(C=O)CC3)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-formylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is JCQPIZZJYHRRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S/c1-17-21(23(31)28(25(17)2)19-6-4-3-5-7-19)24-22(30)18-8-10-20(11-9-18)34(32,33)27-14-12-26(16-29)13-15-27/h3-11,16H,12-15H2,1-2H3,(H,24,30).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-formylpiperazin-1-yl)sulfonylbenzamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-formylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 483.55 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-formylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 19258218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).