2-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;2,2,2-trifluoroacetaldehyde

C8H10F3N3O3S — CID 157230540

IUPAC2-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;2,2,2-trifluoroacetaldehyde
SMILESCS(=O)(=O)n1cc2c(n1)CNC2.O=CC(F)(F)F
InChIInChI=1S/C6H9N3O2S.C2HF3O/c1-12(10,11)9-4-5-2-7-3-6(5)8-9;3-2(4,5)1-6/h4,7H,2-3H2,1H3;1H
InChIKeyAUAYBQXUKIAZCI-UHFFFAOYSA-N
MW285.25 g/mol
LogP0.04
Rot. Bonds1

About 2-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;2,2,2-trifluoroacetaldehyde

2-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;2,2,2-trifluoroacetaldehyde (PubChem CID 157230540) has the molecular formula C8H10F3N3O3S and a molecular weight of 285.25 g/mol. Its IUPAC name is 2-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name2-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;2,2,2-trifluoroacetaldehyde
PubChem CID157230540
Molecular FormulaC8H10F3N3O3S
Molecular Weight285.25 g/mol
Exact Mass285.04
IUPAC Name2-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;2,2,2-trifluoroacetaldehyde
SMILESCS(=O)(=O)n1cc2c(n1)CNC2.O=CC(F)(F)F
InChIInChI=1S/C6H9N3O2S.C2HF3O/c1-12(10,11)9-4-5-2-7-3-6(5)8-9;3-2(4,5)1-6/h4,7H,2-3H2,1H3;1H
InChIKeyAUAYBQXUKIAZCI-UHFFFAOYSA-N
XLogP0.04
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 2-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;2,2,2-trifluoroacetaldehyde (CID 157230540) is 2-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 2-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 2-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;2,2,2-trifluoroacetaldehyde is CS(=O)(=O)n1cc2c(n1)CNC2.O=CC(F)(F)F.
What is the InChIKey of 2-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;2,2,2-trifluoroacetaldehyde?
The InChIKey is AUAYBQXUKIAZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2S.C2HF3O/c1-12(10,11)9-4-5-2-7-3-6(5)8-9;3-2(4,5)1-6/h4,7H,2-3H2,1H3;1H.
What are the key properties of 2-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;2,2,2-trifluoroacetaldehyde?
2-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;2,2,2-trifluoroacetaldehyde has a molecular weight of 285.25 g/mol, XLogP of 0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157230540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).