1-(2,5-dichloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid

C13H10Cl2N2O3 — CID 104728390

IUPAC1-(2,5-dichloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
SMILESCc1cc(Cl)c(-n2cc(C)c(=O)c(C(=O)O)n2)cc1Cl
InChIInChI=1S/C13H10Cl2N2O3/c1-6-3-9(15)10(4-8(6)14)17-5-7(2)12(18)11(16-17)13(19)20/h3-5H,1-2H3,(H,19,20)
InChIKeyBETDCHMIDVRPLI-UHFFFAOYSA-N
MW313.14 g/mol
LogP2.85
Rot. Bonds2

About 1-(2,5-dichloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid

1-(2,5-dichloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid (PubChem CID 104728390) has the molecular formula C13H10Cl2N2O3 and a molecular weight of 313.14 g/mol. Its IUPAC name is 1-(2,5-dichloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dichloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
PubChem CID104728390
Molecular FormulaC13H10Cl2N2O3
Molecular Weight313.14 g/mol
Exact Mass312.01
IUPAC Name1-(2,5-dichloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
SMILESCc1cc(Cl)c(-n2cc(C)c(=O)c(C(=O)O)n2)cc1Cl
InChIInChI=1S/C13H10Cl2N2O3/c1-6-3-9(15)10(4-8(6)14)17-5-7(2)12(18)11(16-17)13(19)20/h3-5H,1-2H3,(H,19,20)
InChIKeyBETDCHMIDVRPLI-UHFFFAOYSA-N
XLogP2.85
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-2-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 63953833
1-(3-chloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 63952624
1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 107617181
1-(4-fluoro-2-iodophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 79771802
1-(2-chloro-5-methylphenyl)-4-methylpyrazole-3-carboxylic acid
CID 107626269
1-(5-chloro-2-methylphenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
CID 63952441
5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylic acid
CID 58072520
5-methyl-1-(2-methyl-3-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
CID 63981948
methyl 1-(5-chloro-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate
CID 63952442
5-methyl-4-oxo-1-pyridin-3-ylpyridazine-3-carboxylic acid
CID 58072535
1-(3,5-dichlorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
CID 63951631
1-(3-chloro-4-methylphenyl)-4-oxopyridazine-3-carboxylic acid
CID 18802040

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(2,5-dichloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid (CID 104728390) is 1-(2,5-dichloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(2,5-dichloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(2,5-dichloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid is Cc1cc(Cl)c(-n2cc(C)c(=O)c(C(=O)O)n2)cc1Cl.
What is the InChIKey of 1-(2,5-dichloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid?
The InChIKey is BETDCHMIDVRPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O3/c1-6-3-9(15)10(4-8(6)14)17-5-7(2)12(18)11(16-17)13(19)20/h3-5H,1-2H3,(H,19,20).
What are the key properties of 1-(2,5-dichloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid?
1-(2,5-dichloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid has a molecular weight of 313.14 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 104728390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).