1-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone

C13H17N5O3S — CID 110272293

IUPAC1-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
SMILESCS(=O)(=O)c1cn[nH]c1C1CCCN1C(=O)Cn1cccn1
InChIInChI=1S/C13H17N5O3S/c1-22(20,21)11-8-14-16-13(11)10-4-2-7-18(10)12(19)9-17-6-3-5-15-17/h3,5-6,8,10H,2,4,7,9H2,1H3,(H,14,16)
InChIKeyCVYZEGGSAORGBF-UHFFFAOYSA-N
MW323.38 g/mol
LogP0.37
Rot. Bonds4

About 1-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone

1-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone (PubChem CID 110272293) has the molecular formula C13H17N5O3S and a molecular weight of 323.38 g/mol. Its IUPAC name is 1-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
PubChem CID110272293
Molecular FormulaC13H17N5O3S
Molecular Weight323.38 g/mol
Exact Mass323.11
IUPAC Name1-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
SMILESCS(=O)(=O)c1cn[nH]c1C1CCCN1C(=O)Cn1cccn1
InChIInChI=1S/C13H17N5O3S/c1-22(20,21)11-8-14-16-13(11)10-4-2-7-18(10)12(19)9-17-6-3-5-15-17/h3,5-6,8,10H,2,4,7,9H2,1H3,(H,14,16)
InChIKeyCVYZEGGSAORGBF-UHFFFAOYSA-N
XLogP0.37
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-5-[1-(2-pyrazol-1-ylacetyl)pyrrolidin-2-yl]-1H-pyrazole-4-carboxamide
CID 110272292
[(2R)-2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 95848466
[2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone
CID 155983170
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 61410629
(3-ethyl-1,2-oxazol-5-yl)-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 127247377
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-pyrazol-1-ylethanone
CID 42886235
(5-methylpyrazin-2-yl)-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 118741502
2-[(2S)-2-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanol
CID 124978760
2-(2-methylimidazol-1-yl)-1-[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 124957434
[2-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 127247379
1-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-morpholin-4-ylethanone
CID 95824362
1-[2-(1-aminoethyl)piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 63255447

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone (CID 110272293) is 1-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone is CS(=O)(=O)c1cn[nH]c1C1CCCN1C(=O)Cn1cccn1.
What is the InChIKey of 1-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone?
The InChIKey is CVYZEGGSAORGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3S/c1-22(20,21)11-8-14-16-13(11)10-4-2-7-18(10)12(19)9-17-6-3-5-15-17/h3,5-6,8,10H,2,4,7,9H2,1H3,(H,14,16).
What are the key properties of 1-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone?
1-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone has a molecular weight of 323.38 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 110272293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).