[5-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone

C20H26N4O3S — CID 124982796

IUPAC[5-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](c3[nH]ncc3C(=O)N3CCCC3)C2)cc1
InChIInChI=1S/C20H26N4O3S/c1-15-6-8-17(9-7-15)28(26,27)24-12-4-5-16(14-24)19-18(13-21-22-19)20(25)23-10-2-3-11-23/h6-9,13,16H,2-5,10-12,14H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyMZQDBPRWVDSZKY-INIZCTEOSA-N
MW402.52 g/mol
LogP2.52
Rot. Bonds4

About [5-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone

[5-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 124982796) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is [5-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID124982796
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name[5-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](c3[nH]ncc3C(=O)N3CCCC3)C2)cc1
InChIInChI=1S/C20H26N4O3S/c1-15-6-8-17(9-7-15)28(26,27)24-12-4-5-16(14-24)19-18(13-21-22-19)20(25)23-10-2-3-11-23/h6-9,13,16H,2-5,10-12,14H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyMZQDBPRWVDSZKY-INIZCTEOSA-N
XLogP2.52
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

azepan-1-yl-[5-[1-(benzenesulfonyl)piperidin-4-yl]-1H-pyrazol-4-yl]methanone
CID 92575414
1-ethyl-3-[5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]urea
CID 75474634
azepan-1-yl-[5-[1-(2-pyridin-4-ylethylsulfonyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanone
CID 110083010
[2-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
CID 110248076
5-[1-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)sulfonyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 128970040
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[5-[(3R)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone
CID 126417127
5-[1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 154754230
azepan-1-yl-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1H-pyrazol-4-yl]methanone
CID 110088119
3-[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 56756479
[5-[(2R)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1H-pyrazol-4-yl]-piperidin-1-ylmethanone
CID 124948630
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
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Frequently Asked Questions

What is the IUPAC name of [5-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone (CID 124982796) is [5-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(S(=O)(=O)N2CCC[C@H](c3[nH]ncc3C(=O)N3CCCC3)C2)cc1.
What is the InChIKey of [5-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is MZQDBPRWVDSZKY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-15-6-8-17(9-7-15)28(26,27)24-12-4-5-16(14-24)19-18(13-21-22-19)20(25)23-10-2-3-11-23/h6-9,13,16H,2-5,10-12,14H2,1H3,(H,21,22)/t16-/m0/s1.
What are the key properties of [5-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone?
[5-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 402.52 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 124982796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).