5-(4-chlorophenyl)-2-ethyl-3-oxopyridazine-4-carboxylic acid

C13H11ClN2O3 — CID 82036544

IUPAC5-(4-chlorophenyl)-2-ethyl-3-oxopyridazine-4-carboxylic acid
SMILESCCn1ncc(-c2ccc(Cl)cc2)c(C(=O)O)c1=O
InChIInChI=1S/C13H11ClN2O3/c1-2-16-12(17)11(13(18)19)10(7-15-16)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3,(H,18,19)
InChIKeyMSMOQDULENLGAJ-UHFFFAOYSA-N
MW278.69 g/mol
LogP2.28
Rot. Bonds3

About 5-(4-chlorophenyl)-2-ethyl-3-oxopyridazine-4-carboxylic acid

5-(4-chlorophenyl)-2-ethyl-3-oxopyridazine-4-carboxylic acid (PubChem CID 82036544) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.69 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-ethyl-3-oxopyridazine-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-ethyl-3-oxopyridazine-4-carboxylic acid
PubChem CID82036544
Molecular FormulaC13H11ClN2O3
Molecular Weight278.69 g/mol
Exact Mass278.05
IUPAC Name5-(4-chlorophenyl)-2-ethyl-3-oxopyridazine-4-carboxylic acid
SMILESCCn1ncc(-c2ccc(Cl)cc2)c(C(=O)O)c1=O
InChIInChI=1S/C13H11ClN2O3/c1-2-16-12(17)11(13(18)19)10(7-15-16)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3,(H,18,19)
InChIKeyMSMOQDULENLGAJ-UHFFFAOYSA-N
XLogP2.28
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chlorophenyl)-1-ethylpyrazol-4-ol
CID 105480039
1-ethyl-4-(4-fluoro-3-methylphenyl)pyrazole-5-carboxylic acid
CID 122568449
6-(4-chlorophenyl)-2-ethyl-4-(hydroxymethyl)pyridazin-3-one
CID 82444930
3-(4-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid
CID 117223339
[4-(4-chlorophenyl)-1-methylpyrazol-5-yl]methanol
CID 89482659
sodium;5-(4-chlorophenyl)-1,2-dimethyl-4-oxopyridine-3-carboxylic acid;hydride
CID 173392011
3-butyl-2-(4-chlorophenyl)-5-oxopyridazine-4-carboxylic acid
CID 14097999
2-methyl-5-naphthalen-2-yl-3-oxopyridazine-4-carboxylic acid
CID 82036569
4-(1-ethyl-5-methylpyrazol-4-yl)-N-methylbenzamide
CID 162636554
4-bromo-5-[(4-chlorophenyl)methoxy]-2-ethylpyridazin-3-one
CID 13373246
5-(4-chlorophenyl)-2-methyl-4-oxo-1-propan-2-ylpyridine-3-carboxylic acid
CID 22159849
7,8-bis(4-chlorophenyl)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716854

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-ethyl-3-oxopyridazine-4-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-2-ethyl-3-oxopyridazine-4-carboxylic acid (CID 82036544) is 5-(4-chlorophenyl)-2-ethyl-3-oxopyridazine-4-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-2-ethyl-3-oxopyridazine-4-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-2-ethyl-3-oxopyridazine-4-carboxylic acid is CCn1ncc(-c2ccc(Cl)cc2)c(C(=O)O)c1=O.
What is the InChIKey of 5-(4-chlorophenyl)-2-ethyl-3-oxopyridazine-4-carboxylic acid?
The InChIKey is MSMOQDULENLGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c1-2-16-12(17)11(13(18)19)10(7-15-16)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3,(H,18,19).
What are the key properties of 5-(4-chlorophenyl)-2-ethyl-3-oxopyridazine-4-carboxylic acid?
5-(4-chlorophenyl)-2-ethyl-3-oxopyridazine-4-carboxylic acid has a molecular weight of 278.69 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-ethyl-3-oxopyridazine-4-carboxylic acid is sourced from PubChem (CID 82036544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).