N-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

C17H21N3O4S — CID 17420346

IUPACN-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)c1
InChIInChI=1S/C17H21N3O4S/c1-11-7-12(2)9-13(8-11)18-17(22)15-3-4-16(21)20(19-15)14-5-6-25(23,24)10-14/h7-9,14H,3-6,10H2,1-2H3,(H,18,22)
InChIKeyKXEUBPMFEZTHOK-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.41
Rot. Bonds3

About N-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

N-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 17420346) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID17420346
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC NameN-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)c1
InChIInChI=1S/C17H21N3O4S/c1-11-7-12(2)9-13(8-11)18-17(22)15-3-4-16(21)20(19-15)14-5-6-25(23,24)10-14/h7-9,14H,3-6,10H2,1-2H3,(H,18,22)
InChIKeyKXEUBPMFEZTHOK-UHFFFAOYSA-N
XLogP1.41
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-methyl-2-pyridinyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25391678
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25479676
N-(3-chloro-4-fluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25498808
N-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 42906742
1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide
CID 8762491
N-[4-(dimethylsulfamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 42997131
1-(1,1-dioxothiolan-3-yl)-N-(6-methoxy-3-pyridinyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 4879009
N-(4-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17394957
1-(1,1-dioxothiolan-3-yl)-N-[3-methyl-4-(tetrazol-1-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 43055437
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 93224613
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[4-(4-ethoxyphenoxy)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 30278526
N-(5-chloro-2-fluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25439081

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 17420346) is N-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is Cc1cc(C)cc(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is KXEUBPMFEZTHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-11-7-12(2)9-13(8-11)18-17(22)15-3-4-16(21)20(19-15)14-5-6-25(23,24)10-14/h7-9,14H,3-6,10H2,1-2H3,(H,18,22).
What are the key properties of N-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
N-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 363.44 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 17420346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).