1-[[(2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]methyl]pyrazole

C16H21N3O2S — CID 95313531

IUPAC1-[[(2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]methyl]pyrazole
SMILESO=S(=O)(CCN1CCC[C@H]1Cn1cccn1)c1ccccc1
InChIInChI=1S/C16H21N3O2S/c20-22(21,16-7-2-1-3-8-16)13-12-18-10-4-6-15(18)14-19-11-5-9-17-19/h1-3,5,7-9,11,15H,4,6,10,12-14H2/t15-/m0/s1
InChIKeyHATKUGMNSMSMQG-HNNXBMFYSA-N
MW319.43 g/mol
LogP1.82
Rot. Bonds6

About 1-[[(2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]methyl]pyrazole

1-[[(2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]methyl]pyrazole (PubChem CID 95313531) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[[(2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]methyl]pyrazole.

Molecular Properties

Compound Name1-[[(2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]methyl]pyrazole
PubChem CID95313531
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name1-[[(2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]methyl]pyrazole
SMILESO=S(=O)(CCN1CCC[C@H]1Cn1cccn1)c1ccccc1
InChIInChI=1S/C16H21N3O2S/c20-22(21,16-7-2-1-3-8-16)13-12-18-10-4-6-15(18)14-19-11-5-9-17-19/h1-3,5,7-9,11,15H,4,6,10,12-14H2/t15-/m0/s1
InChIKeyHATKUGMNSMSMQG-HNNXBMFYSA-N
XLogP1.82
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[2-(benzenesulfonyl)ethyl]-2-[(4-methylpyrazol-1-yl)methyl]piperidine
CID 95750526
(2S)-1-[2-(benzenesulfonyl)ethyl]-2-[(4-methylpyrazol-1-yl)methyl]piperidine
CID 95750525
3-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propane-1-sulfonamide
CID 95609241
3-(benzenesulfonyl)-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 90495105
1-piperidin-1-yl-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 95323418
3-[3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 95609452
1-phenyl-5-[3-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propyl]tetrazole
CID 95340718
(2S)-N-benzyl-2-(pyrazol-1-ylmethyl)pyrrolidine-1-sulfonamide
CID 95716429
1-phenyl-4-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]triazole
CID 95609459
[(2R)-1-[2-(4-chlorophenyl)sulfonylethyl]pyrrolidin-2-yl]methanol
CID 62046870
N,N-bis(cyanomethyl)-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanamide
CID 95326358
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95344571

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]methyl]pyrazole?
The IUPAC name of 1-[[(2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]methyl]pyrazole (CID 95313531) is 1-[[(2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]methyl]pyrazole.
What is the SMILES notation for 1-[[(2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]methyl]pyrazole?
The canonical SMILES for 1-[[(2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]methyl]pyrazole is O=S(=O)(CCN1CCC[C@H]1Cn1cccn1)c1ccccc1.
What is the InChIKey of 1-[[(2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]methyl]pyrazole?
The InChIKey is HATKUGMNSMSMQG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c20-22(21,16-7-2-1-3-8-16)13-12-18-10-4-6-15(18)14-19-11-5-9-17-19/h1-3,5,7-9,11,15H,4,6,10,12-14H2/t15-/m0/s1.
What are the key properties of 1-[[(2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]methyl]pyrazole?
1-[[(2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]methyl]pyrazole has a molecular weight of 319.43 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1-[2-(benzenesulfonyl)ethyl]pyrrolidin-2-yl]methyl]pyrazole is sourced from PubChem (CID 95313531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).