1-(3,4-dichlorophenyl)-6-ethyl-4-oxo-5-propanoylpyridazine-3-carboxylic acid

C16H14Cl2N2O4 — CID 70473116

IUPAC1-(3,4-dichlorophenyl)-6-ethyl-4-oxo-5-propanoylpyridazine-3-carboxylic acid
SMILESCCC(=O)c1c(CC)n(-c2ccc(Cl)c(Cl)c2)nc(C(=O)O)c1=O
InChIInChI=1S/C16H14Cl2N2O4/c1-3-11-13(12(21)4-2)15(22)14(16(23)24)19-20(11)8-5-6-9(17)10(18)7-8/h5-7H,3-4H2,1-2H3,(H,23,24)
InChIKeyQMELHRYZAADYPF-UHFFFAOYSA-N
MW369.20 g/mol
LogP3.39
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-6-ethyl-4-oxo-5-propanoylpyridazine-3-carboxylic acid

1-(3,4-dichlorophenyl)-6-ethyl-4-oxo-5-propanoylpyridazine-3-carboxylic acid (PubChem CID 70473116) has the molecular formula C16H14Cl2N2O4 and a molecular weight of 369.20 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-6-ethyl-4-oxo-5-propanoylpyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-6-ethyl-4-oxo-5-propanoylpyridazine-3-carboxylic acid
PubChem CID70473116
Molecular FormulaC16H14Cl2N2O4
Molecular Weight369.20 g/mol
Exact Mass368.03
IUPAC Name1-(3,4-dichlorophenyl)-6-ethyl-4-oxo-5-propanoylpyridazine-3-carboxylic acid
SMILESCCC(=O)c1c(CC)n(-c2ccc(Cl)c(Cl)c2)nc(C(=O)O)c1=O
InChIInChI=1S/C16H14Cl2N2O4/c1-3-11-13(12(21)4-2)15(22)14(16(23)24)19-20(11)8-5-6-9(17)10(18)7-8/h5-7H,3-4H2,1-2H3,(H,23,24)
InChIKeyQMELHRYZAADYPF-UHFFFAOYSA-N
XLogP3.39
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-6-ethyl-4-oxo-5-propanoylpyridazine-3-carboxylic acid?
The IUPAC name of 1-(3,4-dichlorophenyl)-6-ethyl-4-oxo-5-propanoylpyridazine-3-carboxylic acid (CID 70473116) is 1-(3,4-dichlorophenyl)-6-ethyl-4-oxo-5-propanoylpyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-6-ethyl-4-oxo-5-propanoylpyridazine-3-carboxylic acid?
The canonical SMILES for 1-(3,4-dichlorophenyl)-6-ethyl-4-oxo-5-propanoylpyridazine-3-carboxylic acid is CCC(=O)c1c(CC)n(-c2ccc(Cl)c(Cl)c2)nc(C(=O)O)c1=O.
What is the InChIKey of 1-(3,4-dichlorophenyl)-6-ethyl-4-oxo-5-propanoylpyridazine-3-carboxylic acid?
The InChIKey is QMELHRYZAADYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O4/c1-3-11-13(12(21)4-2)15(22)14(16(23)24)19-20(11)8-5-6-9(17)10(18)7-8/h5-7H,3-4H2,1-2H3,(H,23,24).
What are the key properties of 1-(3,4-dichlorophenyl)-6-ethyl-4-oxo-5-propanoylpyridazine-3-carboxylic acid?
1-(3,4-dichlorophenyl)-6-ethyl-4-oxo-5-propanoylpyridazine-3-carboxylic acid has a molecular weight of 369.20 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-6-ethyl-4-oxo-5-propanoylpyridazine-3-carboxylic acid is sourced from PubChem (CID 70473116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).