ethyl 4-[3-(dimethylamino)-3-oxopropyl]-3-methyl-6-oxo-1H-pyridazine-5-carboxylate

C13H19N3O4 — CID 151897567

IUPACethyl 4-[3-(dimethylamino)-3-oxopropyl]-3-methyl-6-oxo-1H-pyridazine-5-carboxylate
SMILESCCOC(=O)c1c(CCC(=O)N(C)C)c(C)n[nH]c1=O
InChIInChI=1S/C13H19N3O4/c1-5-20-13(19)11-9(6-7-10(17)16(3)4)8(2)14-15-12(11)18/h5-7H2,1-4H3,(H,15,18)
InChIKeySSBIFEQPWUBIJU-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.28
Rot. Bonds5

About ethyl 4-[3-(dimethylamino)-3-oxopropyl]-3-methyl-6-oxo-1H-pyridazine-5-carboxylate

ethyl 4-[3-(dimethylamino)-3-oxopropyl]-3-methyl-6-oxo-1H-pyridazine-5-carboxylate (PubChem CID 151897567) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is ethyl 4-[3-(dimethylamino)-3-oxopropyl]-3-methyl-6-oxo-1H-pyridazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(dimethylamino)-3-oxopropyl]-3-methyl-6-oxo-1H-pyridazine-5-carboxylate
PubChem CID151897567
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Nameethyl 4-[3-(dimethylamino)-3-oxopropyl]-3-methyl-6-oxo-1H-pyridazine-5-carboxylate
SMILESCCOC(=O)c1c(CCC(=O)N(C)C)c(C)n[nH]c1=O
InChIInChI=1S/C13H19N3O4/c1-5-20-13(19)11-9(6-7-10(17)16(3)4)8(2)14-15-12(11)18/h5-7H2,1-4H3,(H,15,18)
InChIKeySSBIFEQPWUBIJU-UHFFFAOYSA-N
XLogP0.28
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(dimethylamino)-3-oxopropyl]-3-methyl-6-oxo-1H-pyridazine-5-carboxylic acid
CID 175803915
4-O-ethyl 5-O-methyl 3-methyl-6-oxo-1H-pyridazine-4,5-dicarboxylate
CID 10657654
ethyl 3-oxo-2,5-dihydroindeno[1,2-c]pyridazine-4-carboxylate
CID 10848653
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-dimethylpropanamide
CID 60645997
ethyl 4-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrazole-3-carboxylate
CID 156825900
ethyl 5-[[2-(dimethylamino)-2-oxoethyl]amino]-3-methyl-1,2-thiazole-4-carboxylate
CID 79376002
ethyl 3,5-diamino-1H-pyrazole-4-carboxylate
CID 4126248
ethyl 6-oxo-4-propan-2-yl-1H-pyridazine-5-carboxylate
CID 54528927
ethyl 3-methyl-5-oxo-1,2-dihydropyrazole-4-carboxylate
CID 11389644
4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-sulfinic acid
CID 165455578
ethyl 5-ethyl-2-hydroxy-4-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 135431328
ethyl 3-amino-5-ethyl-1H-pyrazole-4-carboxylate
CID 15186424

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(dimethylamino)-3-oxopropyl]-3-methyl-6-oxo-1H-pyridazine-5-carboxylate?
The IUPAC name of ethyl 4-[3-(dimethylamino)-3-oxopropyl]-3-methyl-6-oxo-1H-pyridazine-5-carboxylate (CID 151897567) is ethyl 4-[3-(dimethylamino)-3-oxopropyl]-3-methyl-6-oxo-1H-pyridazine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-(dimethylamino)-3-oxopropyl]-3-methyl-6-oxo-1H-pyridazine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-(dimethylamino)-3-oxopropyl]-3-methyl-6-oxo-1H-pyridazine-5-carboxylate is CCOC(=O)c1c(CCC(=O)N(C)C)c(C)n[nH]c1=O.
What is the InChIKey of ethyl 4-[3-(dimethylamino)-3-oxopropyl]-3-methyl-6-oxo-1H-pyridazine-5-carboxylate?
The InChIKey is SSBIFEQPWUBIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-5-20-13(19)11-9(6-7-10(17)16(3)4)8(2)14-15-12(11)18/h5-7H2,1-4H3,(H,15,18).
What are the key properties of ethyl 4-[3-(dimethylamino)-3-oxopropyl]-3-methyl-6-oxo-1H-pyridazine-5-carboxylate?
ethyl 4-[3-(dimethylamino)-3-oxopropyl]-3-methyl-6-oxo-1H-pyridazine-5-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(dimethylamino)-3-oxopropyl]-3-methyl-6-oxo-1H-pyridazine-5-carboxylate is sourced from PubChem (CID 151897567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).