2-methoxyethyl 6-ethyl-3-methyl-5-(3-nitrophenyl)-4,5-dihydropyridazine-4-carboxylate

C17H21N3O5 — CID 57190050

IUPAC2-methoxyethyl 6-ethyl-3-methyl-5-(3-nitrophenyl)-4,5-dihydropyridazine-4-carboxylate
SMILESCCC1=NN=C(C)C(C(=O)OCCOC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O5/c1-4-14-16(12-6-5-7-13(10-12)20(22)23)15(11(2)18-19-14)17(21)25-9-8-24-3/h5-7,10,15-16H,4,8-9H2,1-3H3
InChIKeyAOMURLVXNWNOKT-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.72
Rot. Bonds7

About 2-methoxyethyl 6-ethyl-3-methyl-5-(3-nitrophenyl)-4,5-dihydropyridazine-4-carboxylate

2-methoxyethyl 6-ethyl-3-methyl-5-(3-nitrophenyl)-4,5-dihydropyridazine-4-carboxylate (PubChem CID 57190050) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-methoxyethyl 6-ethyl-3-methyl-5-(3-nitrophenyl)-4,5-dihydropyridazine-4-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 6-ethyl-3-methyl-5-(3-nitrophenyl)-4,5-dihydropyridazine-4-carboxylate
PubChem CID57190050
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name2-methoxyethyl 6-ethyl-3-methyl-5-(3-nitrophenyl)-4,5-dihydropyridazine-4-carboxylate
SMILESCCC1=NN=C(C)C(C(=O)OCCOC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O5/c1-4-14-16(12-6-5-7-13(10-12)20(22)23)15(11(2)18-19-14)17(21)25-9-8-24-3/h5-7,10,15-16H,4,8-9H2,1-3H3
InChIKeyAOMURLVXNWNOKT-UHFFFAOYSA-N
XLogP2.72
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-ethyl-3-methyl-5-(3-nitrophenyl)-4,5-dihydropyridazine-4-carboxylate
CID 57202134
5-O-(2-methoxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54326746
propyl 5-(3-chlorophenyl)-3-methyl-6-[(3-nitrophenyl)carbamoyl]-4,5-dihydropyridazine-4-carboxylate
CID 57075972
bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57033298
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate
CID 98392056
butyl (4R)-2,7,7-trimethyl-4-(3-nitrophenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085754
5-O-[2-(2-aminoethoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54324266
3-O-[2-(diethylamino)ethyl] 5-O-ethyl 6-formyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57116556
5-O-ethyl 3-O-methyl 6-(chloromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54405061
5-O-[3-[4-(2-methoxyethyl)phenoxy]propyl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54261602

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 6-ethyl-3-methyl-5-(3-nitrophenyl)-4,5-dihydropyridazine-4-carboxylate?
The IUPAC name of 2-methoxyethyl 6-ethyl-3-methyl-5-(3-nitrophenyl)-4,5-dihydropyridazine-4-carboxylate (CID 57190050) is 2-methoxyethyl 6-ethyl-3-methyl-5-(3-nitrophenyl)-4,5-dihydropyridazine-4-carboxylate.
What is the SMILES notation for 2-methoxyethyl 6-ethyl-3-methyl-5-(3-nitrophenyl)-4,5-dihydropyridazine-4-carboxylate?
The canonical SMILES for 2-methoxyethyl 6-ethyl-3-methyl-5-(3-nitrophenyl)-4,5-dihydropyridazine-4-carboxylate is CCC1=NN=C(C)C(C(=O)OCCOC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methoxyethyl 6-ethyl-3-methyl-5-(3-nitrophenyl)-4,5-dihydropyridazine-4-carboxylate?
The InChIKey is AOMURLVXNWNOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-4-14-16(12-6-5-7-13(10-12)20(22)23)15(11(2)18-19-14)17(21)25-9-8-24-3/h5-7,10,15-16H,4,8-9H2,1-3H3.
What are the key properties of 2-methoxyethyl 6-ethyl-3-methyl-5-(3-nitrophenyl)-4,5-dihydropyridazine-4-carboxylate?
2-methoxyethyl 6-ethyl-3-methyl-5-(3-nitrophenyl)-4,5-dihydropyridazine-4-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 6-ethyl-3-methyl-5-(3-nitrophenyl)-4,5-dihydropyridazine-4-carboxylate is sourced from PubChem (CID 57190050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).