6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxylic acid

C10H13N3O4S — CID 54919450

IUPAC6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxylic acid
SMILESCN(c1ccc(C(=O)O)nn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H13N3O4S/c1-13(7-4-5-18(16,17)6-7)9-3-2-8(10(14)15)11-12-9/h2-3,7H,4-6H2,1H3,(H,14,15)
InChIKeyZSHFLQRWJRPZHX-UHFFFAOYSA-N
MW271.30 g/mol
LogP-0.20
Rot. Bonds3

About 6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxylic acid

6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxylic acid (PubChem CID 54919450) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxylic acid
PubChem CID54919450
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Name6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxylic acid
SMILESCN(c1ccc(C(=O)O)nn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H13N3O4S/c1-13(7-4-5-18(16,17)6-7)9-3-2-8(10(14)15)11-12-9/h2-3,7H,4-6H2,1H3,(H,14,15)
InChIKeyZSHFLQRWJRPZHX-UHFFFAOYSA-N
XLogP-0.20
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 109113352
N-tert-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide
CID 109122927
N-butan-2-yl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide
CID 109111581
[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-(3-methylpiperidin-1-yl)methanone
CID 109122933
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylpropyl)pyridazine-3-carboxamide
CID 109111199
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-methylphenyl)pyridazine-3-carboxamide
CID 109122939
N-(4-chlorophenyl)-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide
CID 109122960
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyridazine-3-carboxamide
CID 109110428
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]methanone
CID 109122924
N-(3,4-difluorophenyl)-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide
CID 109122985
[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109122979
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-methoxyphenyl)methyl]pyridazine-3-carboxamide
CID 109120269

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxylic acid (CID 54919450) is 6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxylic acid is CN(c1ccc(C(=O)O)nn1)C1CCS(=O)(=O)C1.
What is the InChIKey of 6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxylic acid?
The InChIKey is ZSHFLQRWJRPZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c1-13(7-4-5-18(16,17)6-7)9-3-2-8(10(14)15)11-12-9/h2-3,7H,4-6H2,1H3,(H,14,15).
What are the key properties of 6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxylic acid?
6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxylic acid has a molecular weight of 271.30 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxylic acid is sourced from PubChem (CID 54919450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).