[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

C20H17Cl2N3O3 — CID 2436916

IUPAC[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3c(Cl)cccc3Cl)cc2)n1
InChIInChI=1S/C20H17Cl2N3O3/c1-12-10-13(2)25(24-12)15-8-6-14(7-9-15)20(27)28-11-18(26)23-19-16(21)4-3-5-17(19)22/h3-10H,11H2,1-2H3,(H,23,26)
InChIKeyXGKCMRPSDYYKID-UHFFFAOYSA-N
MW418.28 g/mol
LogP4.59
Rot. Bonds5

About [2-(2,6-dichloroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 2436916) has the molecular formula C20H17Cl2N3O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is [2-(2,6-dichloroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID2436916
Molecular FormulaC20H17Cl2N3O3
Molecular Weight418.28 g/mol
Exact Mass417.06
IUPAC Name[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3c(Cl)cccc3Cl)cc2)n1
InChIInChI=1S/C20H17Cl2N3O3/c1-12-10-13(2)25(24-12)15-8-6-14(7-9-15)20(27)28-11-18(26)23-19-16(21)4-3-5-17(19)22/h3-10H,11H2,1-2H3,(H,23,26)
InChIKeyXGKCMRPSDYYKID-UHFFFAOYSA-N
XLogP4.59
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-Fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4791006
[2-(Benzhydrylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2447752
[2-[4-Chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 5021511
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968129
[2-(4-Fluoroanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 7997180
Ethyl 4-{2-[2-(4-chlorophenyl)-3,7-dimethyl-4-oxo-2H,4H,5H-pyrazolo[3,4-D]pyridazin-5-YL]acetamido}benzoate
CID 16030110
[1-(4-Carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 16278673
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4784361
[2-(2-Fluoro-4-methylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4791067
[2-(2-Methylsulfanylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 8151410
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2116977
[2-(2-Chloroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4803102

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 2436916) is [2-(2,6-dichloroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-(2,6-dichloroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-(2,6-dichloroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3c(Cl)cccc3Cl)cc2)n1.
What is the InChIKey of [2-(2,6-dichloroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is XGKCMRPSDYYKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3/c1-12-10-13(2)25(24-12)15-8-6-14(7-9-15)20(27)28-11-18(26)23-19-16(21)4-3-5-17(19)22/h3-10H,11H2,1-2H3,(H,23,26).
What are the key properties of [2-(2,6-dichloroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 418.28 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichloroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 2436916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).