1-(1,3-benzodioxol-5-yl)-5-ethyl-4-oxopyridazine-3-carboxylic acid

C14H12N2O5 — CID 63952646

IUPAC1-(1,3-benzodioxol-5-yl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
SMILESCCc1cn(-c2ccc3c(c2)OCO3)nc(C(=O)O)c1=O
InChIInChI=1S/C14H12N2O5/c1-2-8-6-16(15-12(13(8)17)14(18)19)9-3-4-10-11(5-9)21-7-20-10/h3-6H,2,7H2,1H3,(H,18,19)
InChIKeyXXKVPDFCICWEMZ-UHFFFAOYSA-N
MW288.26 g/mol
LogP1.22
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-5-ethyl-4-oxopyridazine-3-carboxylic acid

1-(1,3-benzodioxol-5-yl)-5-ethyl-4-oxopyridazine-3-carboxylic acid (PubChem CID 63952646) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-ethyl-4-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
PubChem CID63952646
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
SMILESCCc1cn(-c2ccc3c(c2)OCO3)nc(C(=O)O)c1=O
InChIInChI=1S/C14H12N2O5/c1-2-8-6-16(15-12(13(8)17)14(18)19)9-3-4-10-11(5-9)21-7-20-10/h3-6H,2,7H2,1H3,(H,18,19)
InChIKeyXXKVPDFCICWEMZ-UHFFFAOYSA-N
XLogP1.22
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-4-oxocinnoline-3-carboxylic acid
CID 71821437
1-(2,4-difluorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
CID 63952437
1-(1,3-benzodioxol-5-yl)-5-ethylpyrazole-4-carboxylic acid
CID 82361143
1-(5-chloro-2-methylphenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
CID 63952441
1-(1,3-benzodioxol-5-yl)-2-oxopyridine-3-carboxylic acid
CID 82121117
methyl 5-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate
CID 63953636
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]ethanamine
CID 26331039
2-[1-(1,3-benzodioxol-5-yl)-2-methylimidazol-4-yl]acetic acid
CID 82301415
1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 43173419
N-(1,3-benzodioxol-5-yl)-4-ethoxy-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 45283989
1-(1,3-benzodioxol-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylic acid
CID 174733741
5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid
CID 82207174

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-ethyl-4-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-ethyl-4-oxopyridazine-3-carboxylic acid (CID 63952646) is 1-(1,3-benzodioxol-5-yl)-5-ethyl-4-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-ethyl-4-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-ethyl-4-oxopyridazine-3-carboxylic acid is CCc1cn(-c2ccc3c(c2)OCO3)nc(C(=O)O)c1=O.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-ethyl-4-oxopyridazine-3-carboxylic acid?
The InChIKey is XXKVPDFCICWEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c1-2-8-6-16(15-12(13(8)17)14(18)19)9-3-4-10-11(5-9)21-7-20-10/h3-6H,2,7H2,1H3,(H,18,19).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-ethyl-4-oxopyridazine-3-carboxylic acid?
1-(1,3-benzodioxol-5-yl)-5-ethyl-4-oxopyridazine-3-carboxylic acid has a molecular weight of 288.26 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-ethyl-4-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 63952646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).