[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate

C17H15F2N3O6 — CID 18080824

IUPAC[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccc1=O
InChIInChI=1S/C17H15F2N3O6/c1-2-7-22-15(24)6-4-11(21-22)16(25)26-9-14(23)20-10-3-5-12-13(8-10)28-17(18,19)27-12/h3-6,8H,2,7,9H2,1H3,(H,20,23)
InChIKeyZJUVUGWBCTXGQL-UHFFFAOYSA-N
MW395.32 g/mol
LogP1.77
Rot. Bonds6

About [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate (PubChem CID 18080824) has the molecular formula C17H15F2N3O6 and a molecular weight of 395.32 g/mol. Its IUPAC name is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
PubChem CID18080824
Molecular FormulaC17H15F2N3O6
Molecular Weight395.32 g/mol
Exact Mass395.09
IUPAC Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccc1=O
InChIInChI=1S/C17H15F2N3O6/c1-2-7-22-15(24)6-4-11(21-22)16(25)26-9-14(23)20-10-3-5-12-13(8-10)28-17(18,19)27-12/h3-6,8H,2,7,9H2,1H3,(H,20,23)
InChIKeyZJUVUGWBCTXGQL-UHFFFAOYSA-N
XLogP1.77
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 18080349
(2-anilino-2-oxoethyl) 6-oxo-1-propylpyridazine-3-carboxylate
CID 18080248
[2-(4-acetamidoanilino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 30682315
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 40520208
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 32799796
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate
CID 7868398
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805882
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484674
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] but-2-enoate
CID 3886925
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate
CID 7224284
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 18082180
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512472

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate?
The IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate (CID 18080824) is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate.
What is the SMILES notation for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate?
The canonical SMILES for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate is CCCn1nc(C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccc1=O.
What is the InChIKey of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate?
The InChIKey is ZJUVUGWBCTXGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O6/c1-2-7-22-15(24)6-4-11(21-22)16(25)26-9-14(23)20-10-3-5-12-13(8-10)28-17(18,19)27-12/h3-6,8H,2,7,9H2,1H3,(H,20,23).
What are the key properties of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate?
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate has a molecular weight of 395.32 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate is sourced from PubChem (CID 18080824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).