5-ethyl-3-methoxycarbonyl-6-methyl-4-(4-nitrophenyl)-4,6-dihydro-1H-pyridazine-5-carboxylic acid

C16H19N3O6 — CID 70576165

IUPAC5-ethyl-3-methoxycarbonyl-6-methyl-4-(4-nitrophenyl)-4,6-dihydro-1H-pyridazine-5-carboxylic acid
SMILESCCC1(C(=O)O)C(C)NN=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O6/c1-4-16(15(21)22)9(2)17-18-13(14(20)25-3)12(16)10-5-7-11(8-6-10)19(23)24/h5-9,12,17H,4H2,1-3H3,(H,21,22)
InChIKeyRRFASUMYPLPGGB-UHFFFAOYSA-N
MW349.34 g/mol
LogP1.68
Rot. Bonds5

About 5-ethyl-3-methoxycarbonyl-6-methyl-4-(4-nitrophenyl)-4,6-dihydro-1H-pyridazine-5-carboxylic acid

5-ethyl-3-methoxycarbonyl-6-methyl-4-(4-nitrophenyl)-4,6-dihydro-1H-pyridazine-5-carboxylic acid (PubChem CID 70576165) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is 5-ethyl-3-methoxycarbonyl-6-methyl-4-(4-nitrophenyl)-4,6-dihydro-1H-pyridazine-5-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-3-methoxycarbonyl-6-methyl-4-(4-nitrophenyl)-4,6-dihydro-1H-pyridazine-5-carboxylic acid
PubChem CID70576165
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Name5-ethyl-3-methoxycarbonyl-6-methyl-4-(4-nitrophenyl)-4,6-dihydro-1H-pyridazine-5-carboxylic acid
SMILESCCC1(C(=O)O)C(C)NN=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O6/c1-4-16(15(21)22)9(2)17-18-13(14(20)25-3)12(16)10-5-7-11(8-6-10)19(23)24/h5-9,12,17H,4H2,1-3H3,(H,21,22)
InChIKeyRRFASUMYPLPGGB-UHFFFAOYSA-N
XLogP1.68
TPSA131.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

5-ethyl-3-methoxycarbonyl-6-methyl-4-(2-nitrophenyl)-4,6-dihydro-1H-pyridazine-5-carboxylic acid
CID 70575262
4-(3-chlorophenyl)-5-ethyl-3-methoxycarbonyl-6-methyl-4,6-dihydro-1H-pyridazine-5-carboxylic acid
CID 70576672
methyl 6a-methyl-5-(4-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3112900
methyl 6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate
CID 102125203
methyl 2-amino-4-methyl-6-(4-nitrophenyl)-6H-1,3-thiazine-5-carboxylate
CID 46931897
5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enyl]-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 172850916
methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10640153
methyl 3,3-dicyano-6-methyl-2,4-bis(4-nitrophenyl)-2,4-dihydro-1H-pyridine-5-carboxylate
CID 135398435
methyl 2-methoxy-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 22725211
methyl (4R)-6-ethyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652594
2-O-ethyl 3-O,4-O-dimethyl (2S,5S)-5-(4-nitrophenyl)-2,5-dihydrofuran-2,3,4-tricarboxylate
CID 10738472
methyl (3aS,6aS)-5-(2-methyl-5-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7099758

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-methoxycarbonyl-6-methyl-4-(4-nitrophenyl)-4,6-dihydro-1H-pyridazine-5-carboxylic acid?
The IUPAC name of 5-ethyl-3-methoxycarbonyl-6-methyl-4-(4-nitrophenyl)-4,6-dihydro-1H-pyridazine-5-carboxylic acid (CID 70576165) is 5-ethyl-3-methoxycarbonyl-6-methyl-4-(4-nitrophenyl)-4,6-dihydro-1H-pyridazine-5-carboxylic acid.
What is the SMILES notation for 5-ethyl-3-methoxycarbonyl-6-methyl-4-(4-nitrophenyl)-4,6-dihydro-1H-pyridazine-5-carboxylic acid?
The canonical SMILES for 5-ethyl-3-methoxycarbonyl-6-methyl-4-(4-nitrophenyl)-4,6-dihydro-1H-pyridazine-5-carboxylic acid is CCC1(C(=O)O)C(C)NN=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-ethyl-3-methoxycarbonyl-6-methyl-4-(4-nitrophenyl)-4,6-dihydro-1H-pyridazine-5-carboxylic acid?
The InChIKey is RRFASUMYPLPGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6/c1-4-16(15(21)22)9(2)17-18-13(14(20)25-3)12(16)10-5-7-11(8-6-10)19(23)24/h5-9,12,17H,4H2,1-3H3,(H,21,22).
What are the key properties of 5-ethyl-3-methoxycarbonyl-6-methyl-4-(4-nitrophenyl)-4,6-dihydro-1H-pyridazine-5-carboxylic acid?
5-ethyl-3-methoxycarbonyl-6-methyl-4-(4-nitrophenyl)-4,6-dihydro-1H-pyridazine-5-carboxylic acid has a molecular weight of 349.34 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-methoxycarbonyl-6-methyl-4-(4-nitrophenyl)-4,6-dihydro-1H-pyridazine-5-carboxylic acid is sourced from PubChem (CID 70576165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).