[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoate

C18H22ClN3O3 — CID 75524653

IUPAC[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoate
SMILESCc1cc(C)c(NC(=O)COC(=O)C(C)c2c(C)n[nH]c2C)c(Cl)c1
InChIInChI=1S/C18H22ClN3O3/c1-9-6-10(2)17(14(19)7-9)20-15(23)8-25-18(24)11(3)16-12(4)21-22-13(16)5/h6-7,11H,8H2,1-5H3,(H,20,23)(H,21,22)
InChIKeyWXUBMRGATXSMAY-UHFFFAOYSA-N
MW363.85 g/mol
LogP3.58
Rot. Bonds5

About [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoate

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoate (PubChem CID 75524653) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoate.

Molecular Properties

Compound Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoate
PubChem CID75524653
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoate
SMILESCc1cc(C)c(NC(=O)COC(=O)C(C)c2c(C)n[nH]c2C)c(Cl)c1
InChIInChI=1S/C18H22ClN3O3/c1-9-6-10(2)17(14(19)7-9)20-15(23)8-25-18(24)11(3)16-12(4)21-22-13(16)5/h6-7,11H,8H2,1-5H3,(H,20,23)(H,21,22)
InChIKeyWXUBMRGATXSMAY-UHFFFAOYSA-N
XLogP3.58
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 20950805
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8865308
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596980
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27451625
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572463
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 7723024
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7758956
N-(2-chloro-4,6-dimethylphenyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide
CID 19178203
2-chloro-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 2110931
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579062
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323714
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 7814259

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoate?
The IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoate (CID 75524653) is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoate.
What is the SMILES notation for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoate?
The canonical SMILES for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoate is Cc1cc(C)c(NC(=O)COC(=O)C(C)c2c(C)n[nH]c2C)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoate?
The InChIKey is WXUBMRGATXSMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-9-6-10(2)17(14(19)7-9)20-15(23)8-25-18(24)11(3)16-12(4)21-22-13(16)5/h6-7,11H,8H2,1-5H3,(H,20,23)(H,21,22).
What are the key properties of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoate?
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoate has a molecular weight of 363.85 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoate is sourced from PubChem (CID 75524653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).