[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate

C23H19ClN4O5 — CID 55468124

IUPAC[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C(=O)OCC(=O)Nc1ccnn1Cc1ccccc1Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H19ClN4O5/c1-14(28-21(30)16-7-3-4-8-17(16)22(28)31)23(32)33-13-20(29)26-19-10-11-25-27(19)12-15-6-2-5-9-18(15)24/h2-11,14H,12-13H2,1H3,(H,26,29)
InChIKeyAVYFZELFJGBECD-UHFFFAOYSA-N
MW466.88 g/mol
LogP2.75
Rot. Bonds7

About [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate

[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 55468124) has the molecular formula C23H19ClN4O5 and a molecular weight of 466.88 g/mol. Its IUPAC name is [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID55468124
Molecular FormulaC23H19ClN4O5
Molecular Weight466.88 g/mol
Exact Mass466.10
IUPAC Name[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C(=O)OCC(=O)Nc1ccnn1Cc1ccccc1Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H19ClN4O5/c1-14(28-21(30)16-7-3-4-8-17(16)22(28)31)23(32)33-13-20(29)26-19-10-11-25-27(19)12-15-6-2-5-9-18(15)24/h2-11,14H,12-13H2,1H3,(H,26,29)
InChIKeyAVYFZELFJGBECD-UHFFFAOYSA-N
XLogP2.75
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.88
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2-methoxyphenoxy)acetamide
CID 18193327
2-(2-bromophenoxy)-N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 52542142
[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 55481454
methyl 4-[(E)-3-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
CID 42055497
[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597640
2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 42970136
(2R)-N-[(2-chlorophenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 2495850
(2R)-2-(4-acetylphenoxy)-N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 31976291
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-iodophenoxy)acetamide
CID 36562769
[2-(4-tert-butylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2453898
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(N-ethylanilino)acetamide
CID 52759135
[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601846

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate (CID 55468124) is [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate is CC(C(=O)OCC(=O)Nc1ccnn1Cc1ccccc1Cl)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is AVYFZELFJGBECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O5/c1-14(28-21(30)16-7-3-4-8-17(16)22(28)31)23(32)33-13-20(29)26-19-10-11-25-27(19)12-15-6-2-5-9-18(15)24/h2-11,14H,12-13H2,1H3,(H,26,29).
What are the key properties of [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 466.88 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 55468124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).