[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate

C23H33N3O3 — CID 55425612

IUPAC[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
SMILESCCc1ccc(CN(C)C(=O)COC(=O)Cc2c(C)nn(CC(C)C)c2C)cc1
InChIInChI=1S/C23H33N3O3/c1-7-19-8-10-20(11-9-19)14-25(6)22(27)15-29-23(28)12-21-17(4)24-26(18(21)5)13-16(2)3/h8-11,16H,7,12-15H2,1-6H3
InChIKeyMGQZELVZBWESSG-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.46
Rot. Bonds9

About [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate

[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate (PubChem CID 55425612) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate.

Molecular Properties

Compound Name[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
PubChem CID55425612
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
SMILESCCc1ccc(CN(C)C(=O)COC(=O)Cc2c(C)nn(CC(C)C)c2C)cc1
InChIInChI=1S/C23H33N3O3/c1-7-19-8-10-20(11-9-19)14-25(6)22(27)15-29-23(28)12-21-17(4)24-26(18(21)5)13-16(2)3/h8-11,16H,7,12-15H2,1-6H3
InChIKeyMGQZELVZBWESSG-UHFFFAOYSA-N
XLogP3.46
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425479
(4-methylphenyl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55426219
(3,3-dimethyl-2-oxobutyl) 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55426340
2-hydroxyethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55563465
2-(4-propoxyphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425490
methyl 4-[[2-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]oxyacetyl]amino]benzoate
CID 27935319
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 46642129
ethyl 2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 155103483
[(2S)-1-amino-1-oxopropan-2-yl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 27935541
2-(2,6-dimethylphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425475
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 46610125
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819714

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The IUPAC name of [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate (CID 55425612) is [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate.
What is the SMILES notation for [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The canonical SMILES for [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate is CCc1ccc(CN(C)C(=O)COC(=O)Cc2c(C)nn(CC(C)C)c2C)cc1.
What is the InChIKey of [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The InChIKey is MGQZELVZBWESSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-7-19-8-10-20(11-9-19)14-25(6)22(27)15-29-23(28)12-21-17(4)24-26(18(21)5)13-16(2)3/h8-11,16H,7,12-15H2,1-6H3.
What are the key properties of [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate has a molecular weight of 399.54 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate is sourced from PubChem (CID 55425612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).