[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

C26H26N4O6 — CID 4842648

IUPAC[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCc1c(NC(=O)COC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H26N4O6/c1-15(2)22(29-23(32)18-12-8-9-13-19(18)24(29)33)26(35)36-14-20(31)27-21-16(3)28(4)30(25(21)34)17-10-6-5-7-11-17/h5-13,15,22H,14H2,1-4H3,(H,27,31)
InChIKeyFJQGTSDPSZUMOX-UHFFFAOYSA-N
MW490.52 g/mol
LogP2.29
Rot. Bonds7

About [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 4842648) has the molecular formula C26H26N4O6 and a molecular weight of 490.52 g/mol. Its IUPAC name is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID4842648
Molecular FormulaC26H26N4O6
Molecular Weight490.52 g/mol
Exact Mass490.19
IUPAC Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCc1c(NC(=O)COC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H26N4O6/c1-15(2)22(29-23(32)18-12-8-9-13-19(18)24(29)33)26(35)36-14-20(31)27-21-16(3)28(4)30(25(21)34)17-10-6-5-7-11-17/h5-13,15,22H,14H2,1-4H3,(H,27,31)
InChIKeyFJQGTSDPSZUMOX-UHFFFAOYSA-N
XLogP2.29
TPSA119.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2344933
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 4844360
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 5134216
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2715214
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985794
4-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide;hydrochloride
CID 119261471
[2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533950
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 55925781
2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide
CID 3047143
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533902
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethoxy]benzamide
CID 7283899
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-amino-5-hydroxybenzoate
CID 23761875

Frequently Asked Questions

What is the IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 4842648) is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is Cc1c(NC(=O)COC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is FJQGTSDPSZUMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6/c1-15(2)22(29-23(32)18-12-8-9-13-19(18)24(29)33)26(35)36-14-20(31)27-21-16(3)28(4)30(25(21)34)17-10-6-5-7-11-17/h5-13,15,22H,14H2,1-4H3,(H,27,31).
What are the key properties of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 490.52 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 4842648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).