[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate

C18H22BrN3O3 — CID 55473570

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
SMILESCc1ccc(NC(=O)COC(=O)CCc2c(C)nn(C)c2C)c(Br)c1
InChIInChI=1S/C18H22BrN3O3/c1-11-5-7-16(15(19)9-11)20-17(23)10-25-18(24)8-6-14-12(2)21-22(4)13(14)3/h5,7,9H,6,8,10H2,1-4H3,(H,20,23)
InChIKeyMLNBILSJMGVWID-UHFFFAOYSA-N
MW408.30 g/mol
LogP3.22
Rot. Bonds6

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate (PubChem CID 55473570) has the molecular formula C18H22BrN3O3 and a molecular weight of 408.30 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
PubChem CID55473570
Molecular FormulaC18H22BrN3O3
Molecular Weight408.30 g/mol
Exact Mass407.08
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
SMILESCc1ccc(NC(=O)COC(=O)CCc2c(C)nn(C)c2C)c(Br)c1
InChIInChI=1S/C18H22BrN3O3/c1-11-5-7-16(15(19)9-11)20-17(23)10-25-18(24)8-6-14-12(2)21-22(4)13(14)3/h5,7,9H,6,8,10H2,1-4H3,(H,20,23)
InChIKeyMLNBILSJMGVWID-UHFFFAOYSA-N
XLogP3.22
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 5-[[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 46673267
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-acetamidopropanoate
CID 7197836
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 55473476
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 46673429
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 41464695
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950953
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 38366075
N-(2-bromo-4-methylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742902
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 55473766
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 46673427
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 55473372

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate (CID 55473570) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate is Cc1ccc(NC(=O)COC(=O)CCc2c(C)nn(C)c2C)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The InChIKey is MLNBILSJMGVWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3/c1-11-5-7-16(15(19)9-11)20-17(23)10-25-18(24)8-6-14-12(2)21-22(4)13(14)3/h5,7,9H,6,8,10H2,1-4H3,(H,20,23).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate has a molecular weight of 408.30 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate is sourced from PubChem (CID 55473570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).