[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate

C20H20ClN3O3 — CID 55998208

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
SMILESCC1=NN(c2ccc(C(=O)OCC(=O)Nc3cccc(Cl)c3C)cc2)CC1
InChIInChI=1S/C20H20ClN3O3/c1-13-10-11-24(23-13)16-8-6-15(7-9-16)20(26)27-12-19(25)22-18-5-3-4-17(21)14(18)2/h3-9H,10-12H2,1-2H3,(H,22,25)
InChIKeyFLUIOZZIBBGXSB-UHFFFAOYSA-N
MW385.85 g/mol
LogP4.03
Rot. Bonds5

About [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate (PubChem CID 55998208) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
PubChem CID55998208
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
SMILESCC1=NN(c2ccc(C(=O)OCC(=O)Nc3cccc(Cl)c3C)cc2)CC1
InChIInChI=1S/C20H20ClN3O3/c1-13-10-11-24(23-13)16-8-6-15(7-9-16)20(26)27-12-19(25)22-18-5-3-4-17(21)14(18)2/h3-9H,10-12H2,1-2H3,(H,22,25)
InChIKeyFLUIOZZIBBGXSB-UHFFFAOYSA-N
XLogP4.03
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204311
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
CID 55999950
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781202
[2-(3-ethylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
CID 55702048
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 725032
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
CID 55998475
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
CID 55998740
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 28577509
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate
CID 46818612
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485087
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 725041
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204312

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate (CID 55998208) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate is CC1=NN(c2ccc(C(=O)OCC(=O)Nc3cccc(Cl)c3C)cc2)CC1.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate?
The InChIKey is FLUIOZZIBBGXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-13-10-11-24(23-13)16-8-6-15(7-9-16)20(26)27-12-19(25)22-18-5-3-4-17(21)14(18)2/h3-9H,10-12H2,1-2H3,(H,22,25).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate has a molecular weight of 385.85 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate is sourced from PubChem (CID 55998208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).