2-[(2,6-dichlorophenyl)methyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylic acid

C19H13Cl2FN2O3 — CID 22562272

IUPAC2-[(2,6-dichlorophenyl)methyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)c(=O)n(Cc3c(Cl)cccc3Cl)n2)ccc1F
InChIInChI=1S/C19H13Cl2FN2O3/c1-10-7-11(5-6-16(10)22)17-8-12(19(26)27)18(25)24(23-17)9-13-14(20)3-2-4-15(13)21/h2-8H,9H2,1H3,(H,26,27)
InChIKeyXPGGAOGUQSOISR-UHFFFAOYSA-N
MW407.23 g/mol
LogP4.41
Rot. Bonds4

About 2-[(2,6-dichlorophenyl)methyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylic acid

2-[(2,6-dichlorophenyl)methyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylic acid (PubChem CID 22562272) has the molecular formula C19H13Cl2FN2O3 and a molecular weight of 407.23 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylic acid
PubChem CID22562272
Molecular FormulaC19H13Cl2FN2O3
Molecular Weight407.23 g/mol
Exact Mass406.03
IUPAC Name2-[(2,6-dichlorophenyl)methyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)c(=O)n(Cc3c(Cl)cccc3Cl)n2)ccc1F
InChIInChI=1S/C19H13Cl2FN2O3/c1-10-7-11(5-6-16(10)22)17-8-12(19(26)27)18(25)24(23-17)9-13-14(20)3-2-4-15(13)21/h2-8H,9H2,1H3,(H,26,27)
InChIKeyXPGGAOGUQSOISR-UHFFFAOYSA-N
XLogP4.41
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.23
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-(2-chlorophenyl)ethyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylate
CID 22562248
2-(carboxymethyl)-6-(4-chlorophenyl)-3-oxopyridazine-4-carboxylic acid
CID 10244792
2-[2-(2-chlorophenyl)ethyl]-6-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one
CID 22562305
2-[3-(2-chlorophenyl)propyl]-6-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride
CID 22562290
ethyl 2-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate
CID 100785113
2-(carboxymethyl)-3-oxo-6-phenylpyridazine-4-carboxylic acid
CID 10061871
2-ethyl-3-oxo-6-(4-propan-2-ylphenyl)pyridazine-4-carboxylic acid
CID 82444793
6-(4-bromophenyl)-2-[(2,6-dichlorophenyl)methyl]pyridazin-3-one
CID 171340334
6-(3-chloro-4-fluorophenyl)-3-oxo-2-(3-phenylprop-2-enyl)pyridazine-4-carboxamide
CID 54553649
6-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazine-4-carboxylic acid
CID 23094136
3-[6-(3-fluoro-4-methylphenyl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazin-4-yl]propanoic acid
CID 22562223
1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 61496120

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylic acid?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylic acid (CID 22562272) is 2-[(2,6-dichlorophenyl)methyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylic acid.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylic acid?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylic acid is Cc1cc(-c2cc(C(=O)O)c(=O)n(Cc3c(Cl)cccc3Cl)n2)ccc1F.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylic acid?
The InChIKey is XPGGAOGUQSOISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2FN2O3/c1-10-7-11(5-6-16(10)22)17-8-12(19(26)27)18(25)24(23-17)9-13-14(20)3-2-4-15(13)21/h2-8H,9H2,1H3,(H,26,27).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylic acid?
2-[(2,6-dichlorophenyl)methyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylic acid has a molecular weight of 407.23 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylic acid is sourced from PubChem (CID 22562272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).