(3R,3aR,7aS)-1-methylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C14H23N3O4S — CID 133142476

IUPAC(3R,3aR,7aS)-1-methylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCS(=O)(=O)N1C[C@@H](OCCCn2cccn2)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C14H23N3O4S/c1-22(18,19)17-11-13(14-12(17)5-2-9-21-14)20-10-4-8-16-7-3-6-15-16/h3,6-7,12-14H,2,4-5,8-11H2,1H3/t12-,13+,14+/m0/s1
InChIKeyLFBBQSLBWBLIEG-BFHYXJOUSA-N
MW329.42 g/mol
LogP0.48
Rot. Bonds6

About (3R,3aR,7aS)-1-methylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3R,3aR,7aS)-1-methylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 133142476) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is (3R,3aR,7aS)-1-methylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3R,3aR,7aS)-1-methylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID133142476
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Name(3R,3aR,7aS)-1-methylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCS(=O)(=O)N1C[C@@H](OCCCn2cccn2)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C14H23N3O4S/c1-22(18,19)17-11-13(14-12(17)5-2-9-21-14)20-10-4-8-16-7-3-6-15-16/h3,6-7,12-14H,2,4-5,8-11H2,1H3/t12-,13+,14+/m0/s1
InChIKeyLFBBQSLBWBLIEG-BFHYXJOUSA-N
XLogP0.48
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7aS)-1-methylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3R,3aR,7aS)-1-methylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 133142476) is (3R,3aR,7aS)-1-methylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3R,3aR,7aS)-1-methylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3R,3aR,7aS)-1-methylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is CS(=O)(=O)N1C[C@@H](OCCCn2cccn2)[C@@H]2OCCC[C@@H]21.
What is the InChIKey of (3R,3aR,7aS)-1-methylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is LFBBQSLBWBLIEG-BFHYXJOUSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-22(18,19)17-11-13(14-12(17)5-2-9-21-14)20-10-4-8-16-7-3-6-15-16/h3,6-7,12-14H,2,4-5,8-11H2,1H3/t12-,13+,14+/m0/s1.
What are the key properties of (3R,3aR,7aS)-1-methylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3R,3aR,7aS)-1-methylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 329.42 g/mol, XLogP of 0.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7aS)-1-methylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 133142476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).