1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxamide

C11H14F3N3O4S — CID 94104187

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxamide
SMILESO=C(NCC(F)(F)F)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C11H14F3N3O4S/c12-11(13,14)6-15-10(19)8-1-2-9(18)17(16-8)7-3-4-22(20,21)5-7/h7H,1-6H2,(H,15,19)/t7-/m1/s1
InChIKeyMDYHOOGFEJHGOE-SSDOTTSWSA-N
MW341.31 g/mol
LogP-0.17
Rot. Bonds3

About 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxamide

1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxamide (PubChem CID 94104187) has the molecular formula C11H14F3N3O4S and a molecular weight of 341.31 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxamide
PubChem CID94104187
Molecular FormulaC11H14F3N3O4S
Molecular Weight341.31 g/mol
Exact Mass341.07
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxamide
SMILESO=C(NCC(F)(F)F)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C11H14F3N3O4S/c12-11(13,14)6-15-10(19)8-1-2-9(18)17(16-8)7-3-4-22(20,21)5-7/h7H,1-6H2,(H,15,19)/t7-/m1/s1
InChIKeyMDYHOOGFEJHGOE-SSDOTTSWSA-N
XLogP-0.17
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxamide (CID 94104187) is 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxamide is O=C(NCC(F)(F)F)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is MDYHOOGFEJHGOE-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H14F3N3O4S/c12-11(13,14)6-15-10(19)8-1-2-9(18)17(16-8)7-3-4-22(20,21)5-7/h7H,1-6H2,(H,15,19)/t7-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxamide?
1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 341.31 g/mol, XLogP of -0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 94104187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).