2-(3-chloro-4-methoxyphenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid

C17H17ClN2O5 — CID 100786009

IUPAC2-(3-chloro-4-methoxyphenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid
SMILESCOc1ccc(-n2nc(C(=O)C(C)(C)C)cc(C(=O)O)c2=O)cc1Cl
InChIInChI=1S/C17H17ClN2O5/c1-17(2,3)14(21)12-8-10(16(23)24)15(22)20(19-12)9-5-6-13(25-4)11(18)7-9/h5-8H,1-4H3,(H,23,24)
InChIKeyDIFSQISXPAKLQG-UHFFFAOYSA-N
MW364.79 g/mol
LogP2.82
Rot. Bonds4

About 2-(3-chloro-4-methoxyphenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid

2-(3-chloro-4-methoxyphenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid (PubChem CID 100786009) has the molecular formula C17H17ClN2O5 and a molecular weight of 364.79 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid
PubChem CID100786009
Molecular FormulaC17H17ClN2O5
Molecular Weight364.79 g/mol
Exact Mass364.08
IUPAC Name2-(3-chloro-4-methoxyphenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid
SMILESCOc1ccc(-n2nc(C(=O)C(C)(C)C)cc(C(=O)O)c2=O)cc1Cl
InChIInChI=1S/C17H17ClN2O5/c1-17(2,3)14(21)12-8-10(16(23)24)15(22)20(19-12)9-5-6-13(25-4)11(18)7-9/h5-8H,1-4H3,(H,23,24)
InChIKeyDIFSQISXPAKLQG-UHFFFAOYSA-N
XLogP2.82
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid
CID 100785984
2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid
CID 100785935
2-(3,4-dichlorophenyl)-6-methyl-3-oxopyridazine-4-carboxylic acid
CID 97058328
ethyl 6-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)-3-oxopyridazine-4-carboxylate
CID 100786031
1-(3-carboxy-4-chlorophenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid
CID 22111795
6-acetyl-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylic acid
CID 100785649
ethyl 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylate
CID 100786074
1-(3-amino-4-methoxyphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82513717
[3-tert-butyl-1-(3-chloro-4-methoxyphenyl)-4-(2,2,2-trichloroethyl)pyrazol-5-yl] carbamate
CID 118906072
5-(3,5-dimethylpyrazol-1-yl)-2-methoxybenzoic acid
CID 82513661
6-acetyl-3-oxo-2-[3-(trifluoromethyl)phenyl]pyridazine-4-carboxylic acid
CID 100785698
1-(3-chloro-4-methoxyphenyl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108679148

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid (CID 100786009) is 2-(3-chloro-4-methoxyphenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid is COc1ccc(-n2nc(C(=O)C(C)(C)C)cc(C(=O)O)c2=O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid?
The InChIKey is DIFSQISXPAKLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5/c1-17(2,3)14(21)12-8-10(16(23)24)15(22)20(19-12)9-5-6-13(25-4)11(18)7-9/h5-8H,1-4H3,(H,23,24).
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid?
2-(3-chloro-4-methoxyphenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid has a molecular weight of 364.79 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid is sourced from PubChem (CID 100786009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).