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

C22H21Cl2N3O3 — CID 46685666

IUPAC[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
SMILESCC(NC(=O)COC(=O)CCc1cnn(-c2ccccc2)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H21Cl2N3O3/c1-15(17-8-9-19(23)20(24)11-17)26-21(28)14-30-22(29)10-7-16-12-25-27(13-16)18-5-3-2-4-6-18/h2-6,8-9,11-13,15H,7,10,14H2,1H3,(H,26,28)
InChIKeyURJRAQWKHHCZKI-UHFFFAOYSA-N
MW446.33 g/mol
LogP4.53
Rot. Bonds8

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

[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate (PubChem CID 46685666) has the molecular formula C22H21Cl2N3O3 and a molecular weight of 446.33 g/mol. Its IUPAC name is [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Name[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
PubChem CID46685666
Molecular FormulaC22H21Cl2N3O3
Molecular Weight446.33 g/mol
Exact Mass445.10
IUPAC Name[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
SMILESCC(NC(=O)COC(=O)CCc1cnn(-c2ccccc2)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H21Cl2N3O3/c1-15(17-8-9-19(23)20(24)11-17)26-21(28)14-30-22(29)10-7-16-12-25-27(13-16)18-5-3-2-4-6-18/h2-6,8-9,11-13,15H,7,10,14H2,1H3,(H,26,28)
InChIKeyURJRAQWKHHCZKI-UHFFFAOYSA-N
XLogP4.53
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 7957969
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031215
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031416
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 18143612
[2-(cyclohexylamino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031247
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate
CID 55427580
N-[1-(2-chlorophenyl)ethyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 18146630
N-[(2S)-1-aminopropan-2-yl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride
CID 120507987
[2-(3-cyanoanilino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031201
N-[1-(3,4-dipropoxyphenyl)ethyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 46514677
propan-2-yl 3-(2-chlorophenyl)-3-[3-(1-phenylpyrazol-4-yl)propanoylamino]propanoate
CID 18287238
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 46639287

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The IUPAC name of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate (CID 46685666) is [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate.
What is the SMILES notation for [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The canonical SMILES for [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate is CC(NC(=O)COC(=O)CCc1cnn(-c2ccccc2)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The InChIKey is URJRAQWKHHCZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3/c1-15(17-8-9-19(23)20(24)11-17)26-21(28)14-30-22(29)10-7-16-12-25-27(13-16)18-5-3-2-4-6-18/h2-6,8-9,11-13,15H,7,10,14H2,1H3,(H,26,28).
What are the key properties of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate has a molecular weight of 446.33 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate is sourced from PubChem (CID 46685666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).