[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

C20H17Cl3N4O3 — CID 55305289

IUPAC[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OC(C)C(=O)Nc3ccc(Cl)cc3Cl)n2)n1
InChIInChI=1S/C20H17Cl3N4O3/c1-10-8-11(2)27(26-10)17-7-5-14(22)18(25-17)20(29)30-12(3)19(28)24-16-6-4-13(21)9-15(16)23/h4-9,12H,1-3H3,(H,24,28)
InChIKeyXHGFBGROTCCROP-UHFFFAOYSA-N
MW467.74 g/mol
LogP5.03
Rot. Bonds5

About [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 55305289) has the molecular formula C20H17Cl3N4O3 and a molecular weight of 467.74 g/mol. Its IUPAC name is [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
PubChem CID55305289
Molecular FormulaC20H17Cl3N4O3
Molecular Weight467.74 g/mol
Exact Mass466.04
IUPAC Name[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OC(C)C(=O)Nc3ccc(Cl)cc3Cl)n2)n1
InChIInChI=1S/C20H17Cl3N4O3/c1-10-8-11(2)27(26-10)17-7-5-14(22)18(25-17)20(29)30-12(3)19(28)24-16-6-4-13(21)9-15(16)23/h4-9,12H,1-3H3,(H,24,28)
InChIKeyXHGFBGROTCCROP-UHFFFAOYSA-N
XLogP5.03
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.74
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305150
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55419591
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55419806
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55419689
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305116
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305206
1-phenylethyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 84601663
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55405285
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305197
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55448303
[2-(4-chloroanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305571
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 51478032

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The IUPAC name of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 55305289) is [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The canonical SMILES for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OC(C)C(=O)Nc3ccc(Cl)cc3Cl)n2)n1.
What is the InChIKey of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The InChIKey is XHGFBGROTCCROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3N4O3/c1-10-8-11(2)27(26-10)17-7-5-14(22)18(25-17)20(29)30-12(3)19(28)24-16-6-4-13(21)9-15(16)23/h4-9,12H,1-3H3,(H,24,28).
What are the key properties of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 467.74 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 55305289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).