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

C16H19ClN2O4 — CID 70576672

IUPAC4-(3-chlorophenyl)-5-ethyl-3-methoxycarbonyl-6-methyl-4,6-dihydro-1H-pyridazine-5-carboxylic acid
SMILESCCC1(C(=O)O)C(C)NN=C(C(=O)OC)C1c1cccc(Cl)c1
InChIInChI=1S/C16H19ClN2O4/c1-4-16(15(21)22)9(2)18-19-13(14(20)23-3)12(16)10-6-5-7-11(17)8-10/h5-9,12,18H,4H2,1-3H3,(H,21,22)
InChIKeyCAPPSWAAEOLQLQ-UHFFFAOYSA-N
MW338.79 g/mol
LogP2.43
Rot. Bonds4

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

4-(3-chlorophenyl)-5-ethyl-3-methoxycarbonyl-6-methyl-4,6-dihydro-1H-pyridazine-5-carboxylic acid (PubChem CID 70576672) has the molecular formula C16H19ClN2O4 and a molecular weight of 338.79 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-5-ethyl-3-methoxycarbonyl-6-methyl-4,6-dihydro-1H-pyridazine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-5-ethyl-3-methoxycarbonyl-6-methyl-4,6-dihydro-1H-pyridazine-5-carboxylic acid
PubChem CID70576672
Molecular FormulaC16H19ClN2O4
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC Name4-(3-chlorophenyl)-5-ethyl-3-methoxycarbonyl-6-methyl-4,6-dihydro-1H-pyridazine-5-carboxylic acid
SMILESCCC1(C(=O)O)C(C)NN=C(C(=O)OC)C1c1cccc(Cl)c1
InChIInChI=1S/C16H19ClN2O4/c1-4-16(15(21)22)9(2)18-19-13(14(20)23-3)12(16)10-6-5-7-11(17)8-10/h5-9,12,18H,4H2,1-3H3,(H,21,22)
InChIKeyCAPPSWAAEOLQLQ-UHFFFAOYSA-N
XLogP2.43
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethyl-3-methoxycarbonyl-6-methyl-4-(4-nitrophenyl)-4,6-dihydro-1H-pyridazine-5-carboxylic acid
CID 70576165
methyl 5-benzoyl-4-(3-chlorophenyl)-6-methyl-4,5-dihydropyridazine-3-carboxylate
CID 57076834
5-O-ethyl 3-O-methyl (4S,5R)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 827561
methyl 6-(3-chlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 18171047
2-(3-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102570395
methyl 4-(3-chlorophenyl)-2-(4-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 13276669
ethyl (1R,2R,3S)-2-(3-chlorophenyl)-3-methylcyclopropane-1-carboxylate
CID 170693953
3-O-ethyl 5-O-methyl 4-(3-chlorophenyl)-2-(ethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19796502
ethyl 6-(3-chlorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91049028
3-O-ethyl 5-O-methyl 2-(3-bromo-3-phenylpropyl)-4-(3-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980440
4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-5-phenylmethoxycarbonyl-6-(trifluoromethyl)-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 69430604
methyl 4-(3-chlorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366252

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-5-ethyl-3-methoxycarbonyl-6-methyl-4,6-dihydro-1H-pyridazine-5-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-5-ethyl-3-methoxycarbonyl-6-methyl-4,6-dihydro-1H-pyridazine-5-carboxylic acid (CID 70576672) is 4-(3-chlorophenyl)-5-ethyl-3-methoxycarbonyl-6-methyl-4,6-dihydro-1H-pyridazine-5-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-5-ethyl-3-methoxycarbonyl-6-methyl-4,6-dihydro-1H-pyridazine-5-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-5-ethyl-3-methoxycarbonyl-6-methyl-4,6-dihydro-1H-pyridazine-5-carboxylic acid is CCC1(C(=O)O)C(C)NN=C(C(=O)OC)C1c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-5-ethyl-3-methoxycarbonyl-6-methyl-4,6-dihydro-1H-pyridazine-5-carboxylic acid?
The InChIKey is CAPPSWAAEOLQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O4/c1-4-16(15(21)22)9(2)18-19-13(14(20)23-3)12(16)10-6-5-7-11(17)8-10/h5-9,12,18H,4H2,1-3H3,(H,21,22).
What are the key properties of 4-(3-chlorophenyl)-5-ethyl-3-methoxycarbonyl-6-methyl-4,6-dihydro-1H-pyridazine-5-carboxylic acid?
4-(3-chlorophenyl)-5-ethyl-3-methoxycarbonyl-6-methyl-4,6-dihydro-1H-pyridazine-5-carboxylic acid has a molecular weight of 338.79 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-5-ethyl-3-methoxycarbonyl-6-methyl-4,6-dihydro-1H-pyridazine-5-carboxylic acid is sourced from PubChem (CID 70576672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).