[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate

C25H24N4O4 — CID 42385366

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
SMILESC=C1c2ccccc2C(=O)N1CCC(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C25H24N4O4/c1-16-24(18(3)29(27-16)19-9-5-4-6-10-19)26-22(30)15-33-23(31)13-14-28-17(2)20-11-7-8-12-21(20)25(28)32/h4-12H,2,13-15H2,1,3H3,(H,26,30)
InChIKeyLAFJBUWQVIKDDH-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.49
Rot. Bonds7

About [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate (PubChem CID 42385366) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
PubChem CID42385366
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
SMILESC=C1c2ccccc2C(=O)N1CCC(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C25H24N4O4/c1-16-24(18(3)29(27-16)19-9-5-4-6-10-19)26-22(30)15-33-23(31)13-14-28-17(2)20-11-7-8-12-21(20)25(28)32/h4-12H,2,13-15H2,1,3H3,(H,26,30)
InChIKeyLAFJBUWQVIKDDH-UHFFFAOYSA-N
XLogP3.49
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] butanoate
CID 7796847
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenylpropanoate
CID 24816700
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 24686135
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816700
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 51516405
[2-(2-benzoylanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 42384931
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 7841671
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800048
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 30068362
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-methylpentanoate
CID 7847954
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 7669774
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833656

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate (CID 42385366) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate is C=C1c2ccccc2C(=O)N1CCC(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate?
The InChIKey is LAFJBUWQVIKDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-16-24(18(3)29(27-16)19-9-5-4-6-10-19)26-22(30)15-33-23(31)13-14-28-17(2)20-11-7-8-12-21(20)25(28)32/h4-12H,2,13-15H2,1,3H3,(H,26,30).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate has a molecular weight of 444.49 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate is sourced from PubChem (CID 42385366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).