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

C25H35N5O4S — CID 92877646

IUPAC(3R)-1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(3,5-dimethylphenyl)piperidine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)nn(CC(=O)N4CCCC4)c3C)C2)c1
InChIInChI=1S/C25H35N5O4S/c1-17-12-18(2)14-22(13-17)26-25(32)21-8-7-11-29(15-21)35(33,34)24-19(3)27-30(20(24)4)16-23(31)28-9-5-6-10-28/h12-14,21H,5-11,15-16H2,1-4H3,(H,26,32)/t21-/m1/s1
InChIKeyHWMRJBNLUBQTLP-OAQYLSRUSA-N
MW501.65 g/mol
LogP2.78
Rot. Bonds6

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

(3R)-1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(3,5-dimethylphenyl)piperidine-3-carboxamide (PubChem CID 92877646) has the molecular formula C25H35N5O4S and a molecular weight of 501.65 g/mol. Its IUPAC name is (3R)-1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(3,5-dimethylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(3,5-dimethylphenyl)piperidine-3-carboxamide
PubChem CID92877646
Molecular FormulaC25H35N5O4S
Molecular Weight501.65 g/mol
Exact Mass501.24
IUPAC Name(3R)-1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(3,5-dimethylphenyl)piperidine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)nn(CC(=O)N4CCCC4)c3C)C2)c1
InChIInChI=1S/C25H35N5O4S/c1-17-12-18(2)14-22(13-17)26-25(32)21-8-7-11-29(15-21)35(33,34)24-19(3)27-30(20(24)4)16-23(31)28-9-5-6-10-28/h12-14,21H,5-11,15-16H2,1-4H3,(H,26,32)/t21-/m1/s1
InChIKeyHWMRJBNLUBQTLP-OAQYLSRUSA-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-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 46365339
(3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 98345147
(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(3,5-dimethylphenyl)piperidine-3-carboxamide
CID 40640936
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
1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide
CID 22585969
(3S)-1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(4-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 98345134
N-(3,5-dimethylphenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 133254941
(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
1-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]sulfonyl-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 46365353
N-tert-butyl-2-[3,5-dimethyl-4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylpyrazol-1-yl]acetamide
CID 46365336
N-tert-butyl-2-[3,5-dimethyl-4-[(3S)-3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrazol-1-yl]acetamide
CID 92877613
2-[4-(3-aminopiperidin-1-yl)sulfonyl-3,5-dimethylpyrazol-1-yl]acetic acid
CID 61403799

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(3,5-dimethylphenyl)piperidine-3-carboxamide?
The IUPAC name of (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) is (3R)-1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(3,5-dimethylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(3,5-dimethylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(3,5-dimethylphenyl)piperidine-3-carboxamide is Cc1cc(C)cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)nn(CC(=O)N4CCCC4)c3C)C2)c1.
What is the InChIKey of (3R)-1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(3,5-dimethylphenyl)piperidine-3-carboxamide?
The InChIKey is HWMRJBNLUBQTLP-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H35N5O4S/c1-17-12-18(2)14-22(13-17)26-25(32)21-8-7-11-29(15-21)35(33,34)24-19(3)27-30(20(24)4)16-23(31)28-9-5-6-10-28/h12-14,21H,5-11,15-16H2,1-4H3,(H,26,32)/t21-/m1/s1.
What are the key properties of (3R)-1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(3,5-dimethylphenyl)piperidine-3-carboxamide?
(3R)-1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(3,5-dimethylphenyl)piperidine-3-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 (3R)-1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(3,5-dimethylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 92877646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).