1-(1,1-dioxothiolan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

C17H20FN3O4S — CID 17487299

IUPAC1-(1,1-dioxothiolan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)cc1F
InChIInChI=1S/C17H20FN3O4S/c1-11-2-3-12(8-14(11)18)9-19-17(23)15-4-5-16(22)21(20-15)13-6-7-26(24,25)10-13/h2-3,8,13H,4-7,9-10H2,1H3,(H,19,23)
InChIKeyLMCYLHHIMGOTQT-UHFFFAOYSA-N
MW381.43 g/mol
LogP0.92
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

1-(1,1-dioxothiolan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 17487299) has the molecular formula C17H20FN3O4S and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID17487299
Molecular FormulaC17H20FN3O4S
Molecular Weight381.43 g/mol
Exact Mass381.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)cc1F
InChIInChI=1S/C17H20FN3O4S/c1-11-2-3-12(8-14(11)18)9-19-17(23)15-4-5-16(22)21(20-15)13-6-7-26(24,25)10-13/h2-3,8,13H,4-7,9-10H2,1H3,(H,19,23)
InChIKeyLMCYLHHIMGOTQT-UHFFFAOYSA-N
XLogP0.92
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1,1-dioxothiolan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 17487299) is 1-(1,1-dioxothiolan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is Cc1ccc(CNC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)cc1F.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is LMCYLHHIMGOTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4S/c1-11-2-3-12(8-14(11)18)9-19-17(23)15-4-5-16(22)21(20-15)13-6-7-26(24,25)10-13/h2-3,8,13H,4-7,9-10H2,1H3,(H,19,23).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
1-(1,1-dioxothiolan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 17487299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).