(3aR,6aR)-2-ethylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C12H18N4O3S — CID 97376773

IUPAC(3aR,6aR)-2-ethylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCCS(=O)(=O)N1C[C@H]2CN(c3cnn(C)c3)C(=O)[C@H]2C1
InChIInChI=1S/C12H18N4O3S/c1-3-20(18,19)15-5-9-6-16(12(17)11(9)8-15)10-4-13-14(2)7-10/h4,7,9,11H,3,5-6,8H2,1-2H3/t9-,11-/m0/s1
InChIKeyKWZWRSSMKVWMNH-ONGXEEELSA-N
MW298.37 g/mol
LogP-0.34
Rot. Bonds3

About (3aR,6aR)-2-ethylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aR)-2-ethylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 97376773) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is (3aR,6aR)-2-ethylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aR)-2-ethylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID97376773
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name(3aR,6aR)-2-ethylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCCS(=O)(=O)N1C[C@H]2CN(c3cnn(C)c3)C(=O)[C@H]2C1
InChIInChI=1S/C12H18N4O3S/c1-3-20(18,19)15-5-9-6-16(12(17)11(9)8-15)10-4-13-14(2)7-10/h4,7,9,11H,3,5-6,8H2,1-2H3/t9-,11-/m0/s1
InChIKeyKWZWRSSMKVWMNH-ONGXEEELSA-N
XLogP-0.34
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-2-ethylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-ethylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aR)-2-ethylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 97376773) is (3aR,6aR)-2-ethylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aR)-2-ethylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aR)-2-ethylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is CCS(=O)(=O)N1C[C@H]2CN(c3cnn(C)c3)C(=O)[C@H]2C1.
What is the InChIKey of (3aR,6aR)-2-ethylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is KWZWRSSMKVWMNH-ONGXEEELSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-3-20(18,19)15-5-9-6-16(12(17)11(9)8-15)10-4-13-14(2)7-10/h4,7,9,11H,3,5-6,8H2,1-2H3/t9-,11-/m0/s1.
What are the key properties of (3aR,6aR)-2-ethylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aR)-2-ethylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 298.37 g/mol, XLogP of -0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-ethylsulfonyl-5-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 97376773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).