6-(3,4-dimethoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one

C21H23N3O5 — CID 18623400

IUPAC6-(3,4-dimethoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one
SMILESCCC1CC(=O)N(Cc2cccc([N+](=O)[O-])c2)N=C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H23N3O5/c1-4-15-12-20(25)23(13-14-6-5-7-17(10-14)24(26)27)22-21(15)16-8-9-18(28-2)19(11-16)29-3/h5-11,15H,4,12-13H2,1-3H3
InChIKeyQWXGAEPDEMQLJE-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.77
Rot. Bonds7

About 6-(3,4-dimethoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one

6-(3,4-dimethoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one (PubChem CID 18623400) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one
PubChem CID18623400
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name6-(3,4-dimethoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one
SMILESCCC1CC(=O)N(Cc2cccc([N+](=O)[O-])c2)N=C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H23N3O5/c1-4-15-12-20(25)23(13-14-6-5-7-17(10-14)24(26)27)22-21(15)16-8-9-18(28-2)19(11-16)29-3/h5-11,15H,4,12-13H2,1-3H3
InChIKeyQWXGAEPDEMQLJE-UHFFFAOYSA-N
XLogP3.77
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one
CID 18623347
6-(3,4-dimethoxyphenyl)-2-[(2,3-dinitrophenyl)methyl]-5-ethyl-4,5-dihydropyridazin-3-one
CID 18623476
6-(3,4-dimethoxyphenyl)-5-ethyl-2-[(2-methoxyphenyl)methyl]-4,5-dihydropyridazin-3-one
CID 18623506
N-[3-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2-methylpropanamide
CID 18623569
N-[3-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
CID 10205542
N-[4-[[3-(3,4-dimethoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide
CID 18623510
methyl N-[4-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate
CID 18623412
methyl N-[4-[[4-ethyl-3-[4-methoxy-3-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate
CID 18623316
N-[3-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide;2,2,3,3,3-pentafluoropropanoyl chloride
CID 158299520
N-[4-[[4-ethyl-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetyl chloride
CID 158765134
5-ethyl-6-[3-(fluoromethoxy)-4-methoxyphenyl]-2-[(4-nitrophenyl)methyl]-4,5-dihydro-3H-pyridazine
CID 150792846
2-[(3-aminophenyl)methyl]-6-(3,4-dimethoxyphenyl)-4,5-dihydropyridazin-3-one
CID 18623335

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one (CID 18623400) is 6-(3,4-dimethoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one is CCC1CC(=O)N(Cc2cccc([N+](=O)[O-])c2)N=C1c1ccc(OC)c(OC)c1.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one?
The InChIKey is QWXGAEPDEMQLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-4-15-12-20(25)23(13-14-6-5-7-17(10-14)24(26)27)22-21(15)16-8-9-18(28-2)19(11-16)29-3/h5-11,15H,4,12-13H2,1-3H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one?
6-(3,4-dimethoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one has a molecular weight of 397.43 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 18623400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).