1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide

C25H35N5O4S — CID 22585969

IUPAC1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide
SMILESCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(CC(=O)N4CCCC4)c3C)CC2)c1C
InChIInChI=1S/C25H35N5O4S/c1-17-8-7-9-22(18(17)2)26-25(32)21-10-14-29(15-11-21)35(33,34)24-19(3)27-30(20(24)4)16-23(31)28-12-5-6-13-28/h7-9,21H,5-6,10-16H2,1-4H3,(H,26,32)
InChIKeyHMROFPUGHSYHOL-UHFFFAOYSA-N
MW501.65 g/mol
LogP2.78
Rot. Bonds6

About 1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide

1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide (PubChem CID 22585969) has the molecular formula C25H35N5O4S and a molecular weight of 501.65 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide
PubChem CID22585969
Molecular FormulaC25H35N5O4S
Molecular Weight501.65 g/mol
Exact Mass501.24
IUPAC Name1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide
SMILESCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(CC(=O)N4CCCC4)c3C)CC2)c1C
InChIInChI=1S/C25H35N5O4S/c1-17-8-7-9-22(18(17)2)26-25(32)21-10-14-29(15-11-21)35(33,34)24-19(3)27-30(20(24)4)16-23(31)28-12-5-6-13-28/h7-9,21H,5-6,10-16H2,1-4H3,(H,26,32)
InChIKeyHMROFPUGHSYHOL-UHFFFAOYSA-N
XLogP2.78
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 22585966
(3R)-1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(3,5-dimethylphenyl)piperidine-3-carboxamide
CID 92877646
4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-(2,3-dimethylphenyl)benzamide
CID 53139572
N-(2,3-dimethylphenyl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935092
1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 46365339
3-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-N-(2,3-dimethylphenyl)propanamide
CID 46345139
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,3-dimethylphenyl)piperidine-4-carboxamide
CID 15990871
N-(2,3-dimethylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26915055
N-(2,3-dimethylphenyl)-4-(piperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146000
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide
CID 126364089
N-(3-chloro-2-methylphenyl)-1-[4-(piperidine-1-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide
CID 53028338
(3R)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 98345100

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide (CID 22585969) is 1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide is Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(CC(=O)N4CCCC4)c3C)CC2)c1C.
What is the InChIKey of 1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide?
The InChIKey is HMROFPUGHSYHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O4S/c1-17-8-7-9-22(18(17)2)26-25(32)21-10-14-29(15-11-21)35(33,34)24-19(3)27-30(20(24)4)16-23(31)28-12-5-6-13-28/h7-9,21H,5-6,10-16H2,1-4H3,(H,26,32).
What are the key properties of 1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide?
1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide has a molecular weight of 501.65 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 22585969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).