1-(benzenesulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-3-carboxamide

C22H23N5O5S — CID 55668421

IUPAC1-(benzenesulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-3-carboxamide
SMILESCc1cc(NC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C22H23N5O5S/c1-16-14-21(26(24-16)18-9-11-19(12-10-18)27(29)30)23-22(28)17-6-5-13-25(15-17)33(31,32)20-7-3-2-4-8-20/h2-4,7-12,14,17H,5-6,13,15H2,1H3,(H,23,28)
InChIKeyFQMATYANEBMHEH-UHFFFAOYSA-N
MW469.52 g/mol
LogP3.13
Rot. Bonds6

About 1-(benzenesulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-3-carboxamide

1-(benzenesulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-3-carboxamide (PubChem CID 55668421) has the molecular formula C22H23N5O5S and a molecular weight of 469.52 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-3-carboxamide
PubChem CID55668421
Molecular FormulaC22H23N5O5S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC Name1-(benzenesulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-3-carboxamide
SMILESCc1cc(NC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C22H23N5O5S/c1-16-14-21(26(24-16)18-9-11-19(12-10-18)27(29)30)23-22(28)17-6-5-13-25(15-17)33(31,32)20-7-3-2-4-8-20/h2-4,7-12,14,17H,5-6,13,15H2,1H3,(H,23,28)
InChIKeyFQMATYANEBMHEH-UHFFFAOYSA-N
XLogP3.13
TPSA127.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(benzenesulfonyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]piperidine-3-carboxamide
CID 112822135
1-(benzenesulfonyl)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]piperidine-3-carboxamide
CID 55668435
3-(azepan-1-ylsulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55507070
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 55520312
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55507743
(3S)-N-(2,5-dimethylpyrazol-3-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 42109687
(3R)-N-(2-chloro-5-nitrophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156272
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 112805813
(3S)-1-(4-fluorophenyl)sulfonyl-N-(5-methyl-2-propan-2-ylpyrazol-3-yl)piperidine-3-carboxamide
CID 42110626
4-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 55519474
N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 55796302
1-(benzenesulfonyl)-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]piperidine-4-carboxamide
CID 55502873

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-3-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-3-carboxamide (CID 55668421) is 1-(benzenesulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-3-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-3-carboxamide is Cc1cc(NC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-3-carboxamide?
The InChIKey is FQMATYANEBMHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5S/c1-16-14-21(26(24-16)18-9-11-19(12-10-18)27(29)30)23-22(28)17-6-5-13-25(15-17)33(31,32)20-7-3-2-4-8-20/h2-4,7-12,14,17H,5-6,13,15H2,1H3,(H,23,28).
What are the key properties of 1-(benzenesulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-3-carboxamide?
1-(benzenesulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-3-carboxamide has a molecular weight of 469.52 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 55668421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).