1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-4-carboxamide

C23H26N4O4S — CID 1190415

IUPAC1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-4-carboxamide
SMILESCc1c(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H26N4O4S/c1-17-21(23(29)27(25(17)2)19-9-5-3-6-10-19)24-22(28)18-13-15-26(16-14-18)32(30,31)20-11-7-4-8-12-20/h3-12,18H,13-16H2,1-2H3,(H,24,28)
InChIKeyGXRRSYPWMFVBBN-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.52
Rot. Bonds5

About 1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-4-carboxamide

1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-4-carboxamide (PubChem CID 1190415) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-4-carboxamide
PubChem CID1190415
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-4-carboxamide
SMILESCc1c(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H26N4O4S/c1-17-21(23(29)27(25(17)2)19-9-5-3-6-10-19)24-22(28)18-13-15-26(16-14-18)32(30,31)20-11-7-4-8-12-20/h3-12,18H,13-16H2,1-2H3,(H,24,28)
InChIKeyGXRRSYPWMFVBBN-UHFFFAOYSA-N
XLogP2.52
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-4-carboxamide (CID 1190415) is 1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-4-carboxamide is Cc1c(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-4-carboxamide?
The InChIKey is GXRRSYPWMFVBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-17-21(23(29)27(25(17)2)19-9-5-3-6-10-19)24-22(28)18-13-15-26(16-14-18)32(30,31)20-11-7-4-8-12-20/h3-12,18H,13-16H2,1-2H3,(H,24,28).
What are the key properties of 1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-4-carboxamide?
1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-4-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 1190415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).