1-(1,1-dioxothiolan-3-yl)-6-oxo-N-prop-2-ynyl-4,5-dihydropyridazine-3-carboxamide

C12H15N3O4S — CID 47106876

IUPAC1-(1,1-dioxothiolan-3-yl)-6-oxo-N-prop-2-ynyl-4,5-dihydropyridazine-3-carboxamide
SMILESC#CCNC(=O)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C12H15N3O4S/c1-2-6-13-12(17)10-3-4-11(16)15(14-10)9-5-7-20(18,19)8-9/h1,9H,3-8H2,(H,13,17)
InChIKeyNZDMZLXPINYOBY-UHFFFAOYSA-N
MW297.34 g/mol
LogP-1.10
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-6-oxo-N-prop-2-ynyl-4,5-dihydropyridazine-3-carboxamide

1-(1,1-dioxothiolan-3-yl)-6-oxo-N-prop-2-ynyl-4,5-dihydropyridazine-3-carboxamide (PubChem CID 47106876) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-6-oxo-N-prop-2-ynyl-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-6-oxo-N-prop-2-ynyl-4,5-dihydropyridazine-3-carboxamide
PubChem CID47106876
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name1-(1,1-dioxothiolan-3-yl)-6-oxo-N-prop-2-ynyl-4,5-dihydropyridazine-3-carboxamide
SMILESC#CCNC(=O)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C12H15N3O4S/c1-2-6-13-12(17)10-3-4-11(16)15(14-10)9-5-7-20(18,19)8-9/h1,9H,3-8H2,(H,13,17)
InChIKeyNZDMZLXPINYOBY-UHFFFAOYSA-N
XLogP-1.10
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methylpropanoylamino)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 30764639
1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxamide
CID 94104187
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxypropyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 30282687
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55806099
1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[(2S)-pentan-2-yl]-4,5-dihydropyridazine-3-carboxamide
CID 30256924
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(2-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 51970268
N-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17420346
N-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17490128
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(pyridin-2-ylmethyl)-4,5-dihydropyridazine-3-carboxamide
CID 53369622
1-(1,1-dioxothiolan-3-yl)-N-(3-hydroxy-3-phenylbutyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 86817163
N-(1,4-dimethylcyclohexyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 52515053
1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2-phenylsulfanylethyl)-4,5-dihydropyridazine-3-carboxamide
CID 31790764

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-6-oxo-N-prop-2-ynyl-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-6-oxo-N-prop-2-ynyl-4,5-dihydropyridazine-3-carboxamide (CID 47106876) is 1-(1,1-dioxothiolan-3-yl)-6-oxo-N-prop-2-ynyl-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-6-oxo-N-prop-2-ynyl-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-6-oxo-N-prop-2-ynyl-4,5-dihydropyridazine-3-carboxamide is C#CCNC(=O)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-6-oxo-N-prop-2-ynyl-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is NZDMZLXPINYOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-2-6-13-12(17)10-3-4-11(16)15(14-10)9-5-7-20(18,19)8-9/h1,9H,3-8H2,(H,13,17).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-6-oxo-N-prop-2-ynyl-4,5-dihydropyridazine-3-carboxamide?
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-prop-2-ynyl-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 297.34 g/mol, XLogP of -1.10, 3 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)-6-oxo-N-prop-2-ynyl-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 47106876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).