3-[(1,1-dioxothiolan-3-yl)amino]-5,6-diethylpyridazine-4-carboxylic acid

C13H19N3O4S — CID 80517540

IUPAC3-[(1,1-dioxothiolan-3-yl)amino]-5,6-diethylpyridazine-4-carboxylic acid
SMILESCCc1nnc(NC2CCS(=O)(=O)C2)c(C(=O)O)c1CC
InChIInChI=1S/C13H19N3O4S/c1-3-9-10(4-2)15-16-12(11(9)13(17)18)14-8-5-6-21(19,20)7-8/h8H,3-7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyPVMRKJVUXAOQHB-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.90
Rot. Bonds5

About 3-[(1,1-dioxothiolan-3-yl)amino]-5,6-diethylpyridazine-4-carboxylic acid

3-[(1,1-dioxothiolan-3-yl)amino]-5,6-diethylpyridazine-4-carboxylic acid (PubChem CID 80517540) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)amino]-5,6-diethylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)amino]-5,6-diethylpyridazine-4-carboxylic acid
PubChem CID80517540
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name3-[(1,1-dioxothiolan-3-yl)amino]-5,6-diethylpyridazine-4-carboxylic acid
SMILESCCc1nnc(NC2CCS(=O)(=O)C2)c(C(=O)O)c1CC
InChIInChI=1S/C13H19N3O4S/c1-3-9-10(4-2)15-16-12(11(9)13(17)18)14-8-5-6-21(19,20)7-8/h8H,3-7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyPVMRKJVUXAOQHB-UHFFFAOYSA-N
XLogP0.90
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(1,1-dioxothiolan-3-yl)amino]-5,6-diethylpyridazine-4-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[(3,3-dimethylcyclopentyl)amino]-5,6-diethylpyridazine-4-carboxylic acid
CID 114541269
5,6-diethyl-3-(2,2,2-trifluoroethylamino)pyridazine-4-carboxylic acid
CID 80517701
6-chloro-N-(1,1-dioxothiolan-3-yl)-5-ethyl-2-phenylpyrimidin-4-amine
CID 133388376
5,6-diethyl-3-(2-methylsulfonylethylamino)pyridazine-4-carboxylic acid
CID 80516453
1-(1,1-dioxothiolan-3-yl)-3,5-diethylpyrazole-4-carboxylic acid
CID 107430847
4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80981415
5,6-diethyl-3-[(1-methylpyrazol-4-yl)methylamino]pyridazine-4-carboxylic acid
CID 80517516
5-amino-6-[(1,1-dioxothiolan-3-yl)amino]pyridine-2-carboxylic acid
CID 114405135
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
2-chloro-N-(1,1-dioxothiolan-3-yl)-6-ethylthieno[2,3-d]pyrimidin-4-amine
CID 103320494
4-N-(1,1-dioxothian-4-yl)-5-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 80790126
4-N-(1,1-dioxothian-4-yl)-6-N,5-diethylpyrimidine-4,6-diamine
CID 80789952

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)amino]-5,6-diethylpyridazine-4-carboxylic acid?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)amino]-5,6-diethylpyridazine-4-carboxylic acid (CID 80517540) is 3-[(1,1-dioxothiolan-3-yl)amino]-5,6-diethylpyridazine-4-carboxylic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)amino]-5,6-diethylpyridazine-4-carboxylic acid?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)amino]-5,6-diethylpyridazine-4-carboxylic acid is CCc1nnc(NC2CCS(=O)(=O)C2)c(C(=O)O)c1CC.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)amino]-5,6-diethylpyridazine-4-carboxylic acid?
The InChIKey is PVMRKJVUXAOQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-3-9-10(4-2)15-16-12(11(9)13(17)18)14-8-5-6-21(19,20)7-8/h8H,3-7H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)amino]-5,6-diethylpyridazine-4-carboxylic acid?
3-[(1,1-dioxothiolan-3-yl)amino]-5,6-diethylpyridazine-4-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)amino]-5,6-diethylpyridazine-4-carboxylic acid is sourced from PubChem (CID 80517540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).