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

C15H15ClN2O3 — CID 14097999

IUPAC3-butyl-2-(4-chlorophenyl)-5-oxopyridazine-4-carboxylic acid
SMILESCCCCc1c(C(=O)O)c(=O)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2O3/c1-2-3-4-12-14(15(20)21)13(19)9-17-18(12)11-7-5-10(16)6-8-11/h5-9H,2-4H2,1H3,(H,20,21)
InChIKeyDMCNYZJQWFGIJY-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.93
Rot. Bonds5

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

3-butyl-2-(4-chlorophenyl)-5-oxopyridazine-4-carboxylic acid (PubChem CID 14097999) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 3-butyl-2-(4-chlorophenyl)-5-oxopyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-butyl-2-(4-chlorophenyl)-5-oxopyridazine-4-carboxylic acid
PubChem CID14097999
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name3-butyl-2-(4-chlorophenyl)-5-oxopyridazine-4-carboxylic acid
SMILESCCCCc1c(C(=O)O)c(=O)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2O3/c1-2-3-4-12-14(15(20)21)13(19)9-17-18(12)11-7-5-10(16)6-8-11/h5-9H,2-4H2,1H3,(H,20,21)
InChIKeyDMCNYZJQWFGIJY-UHFFFAOYSA-N
XLogP2.93
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-butyl-5-oxo-3-propylpyridazine-4-carboxylic acid
CID 70450413
1-(4-chlorophenyl)-3-(4-fluorophenyl)-5-propylpyrazole-4-carboxylic acid
CID 3796958
1-(4-butylphenyl)-5-chloro-3-methylpyrazole-4-carboxylic acid
CID 82362409
methyl 5-butyl-1-phenylpyrazole-4-carboxylate
CID 129024487
[1-(4-chlorophenyl)-4-methylpyrazol-5-yl]methanol
CID 54505304
1-(4-chlorophenyl)-3-(3-nitrophenyl)-5-propylpyrazole-4-carboxylic acid
CID 3790283
5-butyl-1-(2,6-dimethylphenyl)pyrazole-4-carboxylic acid
CID 82361240
5-(4-chlorophenyl)-2-ethyl-3-oxopyridazine-4-carboxylic acid
CID 82036544
1-(4-chlorophenyl)-4-methoxypyrazole-5-carboxylic acid
CID 117233107
1-(4-chlorophenyl)-N-(4-morpholin-4-ylphenyl)-5-propylpyrazole-4-carboxamide
CID 90868671
2-[[5-chloro-1-(4-chlorophenyl)-6-oxopyridazin-4-yl]-propylamino]acetic acid
CID 122051508
1-(3-chloro-4-fluorophenyl)-3-ethyl-5-propylpyrazole-4-carboxylic acid
CID 3273995

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-(4-chlorophenyl)-5-oxopyridazine-4-carboxylic acid?
The IUPAC name of 3-butyl-2-(4-chlorophenyl)-5-oxopyridazine-4-carboxylic acid (CID 14097999) is 3-butyl-2-(4-chlorophenyl)-5-oxopyridazine-4-carboxylic acid.
What is the SMILES notation for 3-butyl-2-(4-chlorophenyl)-5-oxopyridazine-4-carboxylic acid?
The canonical SMILES for 3-butyl-2-(4-chlorophenyl)-5-oxopyridazine-4-carboxylic acid is CCCCc1c(C(=O)O)c(=O)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 3-butyl-2-(4-chlorophenyl)-5-oxopyridazine-4-carboxylic acid?
The InChIKey is DMCNYZJQWFGIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-2-3-4-12-14(15(20)21)13(19)9-17-18(12)11-7-5-10(16)6-8-11/h5-9H,2-4H2,1H3,(H,20,21).
What are the key properties of 3-butyl-2-(4-chlorophenyl)-5-oxopyridazine-4-carboxylic acid?
3-butyl-2-(4-chlorophenyl)-5-oxopyridazine-4-carboxylic acid has a molecular weight of 306.75 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-(4-chlorophenyl)-5-oxopyridazine-4-carboxylic acid is sourced from PubChem (CID 14097999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).