5-(1H-pyrazol-5-ylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione

C10H11N3O5S — CID 102690954

IUPAC5-(1H-pyrazol-5-ylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
SMILESO=C1OC(=O)C2CN(S(=O)(=O)c3ccn[nH]3)CCC12
InChIInChI=1S/C10H11N3O5S/c14-9-6-2-4-13(5-7(6)10(15)18-9)19(16,17)8-1-3-11-12-8/h1,3,6-7H,2,4-5H2,(H,11,12)
InChIKeySWQXGOJTEWRIAU-UHFFFAOYSA-N
MW285.28 g/mol
LogP-0.88
Rot. Bonds2

About 5-(1H-pyrazol-5-ylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione

5-(1H-pyrazol-5-ylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione (PubChem CID 102690954) has the molecular formula C10H11N3O5S and a molecular weight of 285.28 g/mol. Its IUPAC name is 5-(1H-pyrazol-5-ylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione.

Molecular Properties

Compound Name5-(1H-pyrazol-5-ylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
PubChem CID102690954
Molecular FormulaC10H11N3O5S
Molecular Weight285.28 g/mol
Exact Mass285.04
IUPAC Name5-(1H-pyrazol-5-ylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
SMILESO=C1OC(=O)C2CN(S(=O)(=O)c3ccn[nH]3)CCC12
InChIInChI=1S/C10H11N3O5S/c14-9-6-2-4-13(5-7(6)10(15)18-9)19(16,17)8-1-3-11-12-8/h1,3,6-7H,2,4-5H2,(H,11,12)
InChIKeySWQXGOJTEWRIAU-UHFFFAOYSA-N
XLogP-0.88
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-(1H-pyrazol-5-ylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione with MolForge

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Related Compounds

(3S)-1-(1H-pyrazol-5-ylsulfonyl)pyrrolidin-3-amine
CID 102693661
5-(3-ethylpyrrolidin-1-yl)sulfonyl-1H-pyrazole
CID 102693338
5-(2-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
CID 115917723
4-piperidin-1-yl-1-(1H-pyrazol-5-ylsulfonyl)piperidine
CID 102692305
3-(bromomethyl)-1-(1H-pyrazol-5-ylsulfonyl)piperidine
CID 102693991
2-(bromomethyl)-4-(1H-pyrazol-5-ylsulfonyl)morpholine
CID 102694002
[4-(1H-pyrazol-5-ylsulfonyl)morpholin-2-yl]methanol
CID 102693223
3-(2-chloroethyl)-1-(1H-pyrazol-5-ylsulfonyl)piperidine
CID 102693933
N-methyl-1-[1-(1H-pyrazol-5-ylsulfonyl)piperidin-4-yl]ethanamine
CID 102690328
N-ethyl-N-[[1-(1H-pyrazol-5-ylsulfonyl)piperidin-4-yl]methyl]ethanamine
CID 102692300
4-methylsulfanyl-1-(1H-pyrazol-5-ylsulfonyl)azepane
CID 114238088
5-(1-ethylimidazol-4-yl)sulfonyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
CID 115917728

Frequently Asked Questions

What is the IUPAC name of 5-(1H-pyrazol-5-ylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione?
The IUPAC name of 5-(1H-pyrazol-5-ylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione (CID 102690954) is 5-(1H-pyrazol-5-ylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione.
What is the SMILES notation for 5-(1H-pyrazol-5-ylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione?
The canonical SMILES for 5-(1H-pyrazol-5-ylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione is O=C1OC(=O)C2CN(S(=O)(=O)c3ccn[nH]3)CCC12.
What is the InChIKey of 5-(1H-pyrazol-5-ylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione?
The InChIKey is SWQXGOJTEWRIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O5S/c14-9-6-2-4-13(5-7(6)10(15)18-9)19(16,17)8-1-3-11-12-8/h1,3,6-7H,2,4-5H2,(H,11,12).
What are the key properties of 5-(1H-pyrazol-5-ylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione?
5-(1H-pyrazol-5-ylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione has a molecular weight of 285.28 g/mol, XLogP of -0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-pyrazol-5-ylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione is sourced from PubChem (CID 102690954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).