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

C20H19N3O4 — CID 70550257

IUPACmethyl 3-ethyl-4-(3-nitrophenyl)-6-phenyl-1,4-dihydropyridazine-5-carboxylate
SMILESCCC1=NNC(c2ccccc2)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O4/c1-3-16-17(14-10-7-11-15(12-14)23(25)26)18(20(24)27-2)19(22-21-16)13-8-5-4-6-9-13/h4-12,17,22H,3H2,1-2H3
InChIKeyFBYNSFPIOIQCQM-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.63
Rot. Bonds5

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

methyl 3-ethyl-4-(3-nitrophenyl)-6-phenyl-1,4-dihydropyridazine-5-carboxylate (PubChem CID 70550257) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl 3-ethyl-4-(3-nitrophenyl)-6-phenyl-1,4-dihydropyridazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-4-(3-nitrophenyl)-6-phenyl-1,4-dihydropyridazine-5-carboxylate
PubChem CID70550257
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Namemethyl 3-ethyl-4-(3-nitrophenyl)-6-phenyl-1,4-dihydropyridazine-5-carboxylate
SMILESCCC1=NNC(c2ccccc2)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O4/c1-3-16-17(14-10-7-11-15(12-14)23(25)26)18(20(24)27-2)19(22-21-16)13-8-5-4-6-9-13/h4-12,17,22H,3H2,1-2H3
InChIKeyFBYNSFPIOIQCQM-UHFFFAOYSA-N
XLogP3.63
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
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

hydrazine;4-(3-nitrophenyl)-6-phenyl-1,4-dihydropyridazine-3,5-dicarboxylic acid;hydrate
CID 161433795
cyclopentyl 3-ethyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate
CID 70548656
6-ethyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylic acid
CID 21163002
diethyl 6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate
CID 70576892
methyl 2-amino-4-methyl-6-(3-nitrophenyl)-6H-1,3-thiazine-5-carboxylate
CID 72725481
methyl (4S)-6-ethyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652587
methyl 5-amino-7-ethyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-1,8-naphthyridine-3-carboxylate
CID 71815092
5-O-ethyl 3-O-methyl 2-(methoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887652
methyl 5-(methoxymethylcarbamoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 21155137
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyrimidin-5-yl-1,4-dihydropyridine-3-carboxylate
CID 19107365

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-4-(3-nitrophenyl)-6-phenyl-1,4-dihydropyridazine-5-carboxylate?
The IUPAC name of methyl 3-ethyl-4-(3-nitrophenyl)-6-phenyl-1,4-dihydropyridazine-5-carboxylate (CID 70550257) is methyl 3-ethyl-4-(3-nitrophenyl)-6-phenyl-1,4-dihydropyridazine-5-carboxylate.
What is the SMILES notation for methyl 3-ethyl-4-(3-nitrophenyl)-6-phenyl-1,4-dihydropyridazine-5-carboxylate?
The canonical SMILES for methyl 3-ethyl-4-(3-nitrophenyl)-6-phenyl-1,4-dihydropyridazine-5-carboxylate is CCC1=NNC(c2ccccc2)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-ethyl-4-(3-nitrophenyl)-6-phenyl-1,4-dihydropyridazine-5-carboxylate?
The InChIKey is FBYNSFPIOIQCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-3-16-17(14-10-7-11-15(12-14)23(25)26)18(20(24)27-2)19(22-21-16)13-8-5-4-6-9-13/h4-12,17,22H,3H2,1-2H3.
What are the key properties of methyl 3-ethyl-4-(3-nitrophenyl)-6-phenyl-1,4-dihydropyridazine-5-carboxylate?
methyl 3-ethyl-4-(3-nitrophenyl)-6-phenyl-1,4-dihydropyridazine-5-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-4-(3-nitrophenyl)-6-phenyl-1,4-dihydropyridazine-5-carboxylate is sourced from PubChem (CID 70550257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).