[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate

C19H23Cl2N3O3 — CID 55473372

IUPAC[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
SMILESCc1nn(C)c(C)c1CCC(=O)OCC(=O)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H23Cl2N3O3/c1-11(16-6-5-14(20)9-17(16)21)22-18(25)10-27-19(26)8-7-15-12(2)23-24(4)13(15)3/h5-6,9,11H,7-8,10H2,1-4H3,(H,22,25)
InChIKeyYUDBUJATEOZAQR-UHFFFAOYSA-N
MW412.32 g/mol
LogP3.70
Rot. Bonds7

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

[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate (PubChem CID 55473372) has the molecular formula C19H23Cl2N3O3 and a molecular weight of 412.32 g/mol. Its IUPAC name is [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Name[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
PubChem CID55473372
Molecular FormulaC19H23Cl2N3O3
Molecular Weight412.32 g/mol
Exact Mass411.11
IUPAC Name[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
SMILESCc1nn(C)c(C)c1CCC(=O)OCC(=O)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H23Cl2N3O3/c1-11(16-6-5-14(20)9-17(16)21)22-18(25)10-27-19(26)8-7-15-12(2)23-24(4)13(15)3/h5-6,9,11H,7-8,10H2,1-4H3,(H,22,25)
InChIKeyYUDBUJATEOZAQR-UHFFFAOYSA-N
XLogP3.70
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111068882
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111068881
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 55367144
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
CID 8672062
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 2506559
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661329
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 42978732
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613267
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 55473570
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 38366075
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 55473766
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 46673429

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The IUPAC name of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate (CID 55473372) is [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate.
What is the SMILES notation for [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The canonical SMILES for [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate is Cc1nn(C)c(C)c1CCC(=O)OCC(=O)NC(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
The InChIKey is YUDBUJATEOZAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N3O3/c1-11(16-6-5-14(20)9-17(16)21)22-18(25)10-27-19(26)8-7-15-12(2)23-24(4)13(15)3/h5-6,9,11H,7-8,10H2,1-4H3,(H,22,25).
What are the key properties of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate?
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate has a molecular weight of 412.32 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate is sourced from PubChem (CID 55473372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).