(3aS,6aS)-4-ethylsulfonyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

C13H22N4O2S — CID 125256262

IUPAC(3aS,6aS)-4-ethylsulfonyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCCS(=O)(=O)N1CC[C@H]2[C@@H]1CCN2Cc1cnn(C)c1
InChIInChI=1S/C13H22N4O2S/c1-3-20(18,19)17-7-5-12-13(17)4-6-16(12)10-11-8-14-15(2)9-11/h8-9,12-13H,3-7,10H2,1-2H3/t12-,13-/m0/s1
InChIKeyGFKQSDQPJAFDCQ-STQMWFEESA-N
MW298.41 g/mol
LogP0.42
Rot. Bonds4

About (3aS,6aS)-4-ethylsulfonyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

(3aS,6aS)-4-ethylsulfonyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (PubChem CID 125256262) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is (3aS,6aS)-4-ethylsulfonyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-4-ethylsulfonyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
PubChem CID125256262
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name(3aS,6aS)-4-ethylsulfonyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCCS(=O)(=O)N1CC[C@H]2[C@@H]1CCN2Cc1cnn(C)c1
InChIInChI=1S/C13H22N4O2S/c1-3-20(18,19)17-7-5-12-13(17)4-6-16(12)10-11-8-14-15(2)9-11/h8-9,12-13H,3-7,10H2,1-2H3/t12-,13-/m0/s1
InChIKeyGFKQSDQPJAFDCQ-STQMWFEESA-N
XLogP0.42
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-4-ethylsulfonyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole with MolForge

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Related Compounds

(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124816025
(3aR,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 125188104
[(3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-cyclopent-3-en-1-ylmethanone
CID 97459188
(3aR,7aR)-4-(cyclopropylmethyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422950
(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97459159
(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 98777204
1-[2-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 86768380
[(3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(furan-2-yl)methanone
CID 97459164
4-[[(3aS,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
CID 163305210
[1-[(1-methylpyrazol-4-yl)methyl]piperidin-2-yl]methanol
CID 60685295
4-[[3-(bromomethyl)-2-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole
CID 130948647
1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-yl]piperazine
CID 97392121

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-4-ethylsulfonyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The IUPAC name of (3aS,6aS)-4-ethylsulfonyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (CID 125256262) is (3aS,6aS)-4-ethylsulfonyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.
What is the SMILES notation for (3aS,6aS)-4-ethylsulfonyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The canonical SMILES for (3aS,6aS)-4-ethylsulfonyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is CCS(=O)(=O)N1CC[C@H]2[C@@H]1CCN2Cc1cnn(C)c1.
What is the InChIKey of (3aS,6aS)-4-ethylsulfonyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The InChIKey is GFKQSDQPJAFDCQ-STQMWFEESA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-3-20(18,19)17-7-5-12-13(17)4-6-16(12)10-11-8-14-15(2)9-11/h8-9,12-13H,3-7,10H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (3aS,6aS)-4-ethylsulfonyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
(3aS,6aS)-4-ethylsulfonyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole has a molecular weight of 298.41 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-4-ethylsulfonyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 125256262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).