ethyl 3-(2-butoxyethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate

C20H27N3O5 — CID 70548519

IUPACethyl 3-(2-butoxyethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate
SMILESCCCCOCCC1=NNC(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H27N3O5/c1-4-6-11-27-12-10-17-19(15-8-7-9-16(13-15)23(25)26)18(14(3)21-22-17)20(24)28-5-2/h7-9,13,19,21H,4-6,10-12H2,1-3H3
InChIKeyTWEPKQNPFRQGIU-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.68
Rot. Bonds10

About ethyl 3-(2-butoxyethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate

ethyl 3-(2-butoxyethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate (PubChem CID 70548519) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is ethyl 3-(2-butoxyethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-butoxyethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate
PubChem CID70548519
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Nameethyl 3-(2-butoxyethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate
SMILESCCCCOCCC1=NNC(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H27N3O5/c1-4-6-11-27-12-10-17-19(15-8-7-9-16(13-15)23(25)26)18(14(3)21-22-17)20(24)28-5-2/h7-9,13,19,21H,4-6,10-12H2,1-3H3
InChIKeyTWEPKQNPFRQGIU-UHFFFAOYSA-N
XLogP3.68
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
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

diethyl 6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate
CID 70576892
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
5-O-(butoxymethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70301821
cyclopentyl 3-ethyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate
CID 70548656
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate
CID 98392056
5-O-(2-chloroethyl) 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10716419
3-O-ethyl 5-O-(2-(125I)iodoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 56932221
butyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3091111
5-O-(2-butoxyethyl) 3-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70432652
ethyl 5-carboxyoxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70482602
2-ethoxyethyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7065526

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-butoxyethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate?
The IUPAC name of ethyl 3-(2-butoxyethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate (CID 70548519) is ethyl 3-(2-butoxyethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate.
What is the SMILES notation for ethyl 3-(2-butoxyethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate?
The canonical SMILES for ethyl 3-(2-butoxyethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate is CCCCOCCC1=NNC(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-(2-butoxyethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate?
The InChIKey is TWEPKQNPFRQGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-4-6-11-27-12-10-17-19(15-8-7-9-16(13-15)23(25)26)18(14(3)21-22-17)20(24)28-5-2/h7-9,13,19,21H,4-6,10-12H2,1-3H3.
What are the key properties of ethyl 3-(2-butoxyethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate?
ethyl 3-(2-butoxyethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 3.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-butoxyethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate is sourced from PubChem (CID 70548519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).