[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C22H19N5O6 — CID 55568177

IUPAC[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCN1C(=O)c2ccc(NC(=O)COC(=O)C3=NN(c4ccccc4)C(C(N)=O)C3)cc2C1=O
InChIInChI=1S/C22H19N5O6/c1-26-20(30)14-8-7-12(9-15(14)21(26)31)24-18(28)11-33-22(32)16-10-17(19(23)29)27(25-16)13-5-3-2-4-6-13/h2-9,17H,10-11H2,1H3,(H2,23,29)(H,24,28)
InChIKeyKSTJMDUFTBAKOE-UHFFFAOYSA-N
MW449.42 g/mol
LogP0.51
Rot. Bonds6

About [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate

[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 55568177) has the molecular formula C22H19N5O6 and a molecular weight of 449.42 g/mol. Its IUPAC name is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID55568177
Molecular FormulaC22H19N5O6
Molecular Weight449.42 g/mol
Exact Mass449.13
IUPAC Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCN1C(=O)c2ccc(NC(=O)COC(=O)C3=NN(c4ccccc4)C(C(N)=O)C3)cc2C1=O
InChIInChI=1S/C22H19N5O6/c1-26-20(30)14-8-7-12(9-15(14)21(26)31)24-18(28)11-33-22(32)16-10-17(19(23)29)27(25-16)13-5-3-2-4-6-13/h2-9,17H,10-11H2,1H3,(H2,23,29)(H,24,28)
InChIKeyKSTJMDUFTBAKOE-UHFFFAOYSA-N
XLogP0.51
TPSA151.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-5-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55560989
methyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 95597362
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55378773
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 32690095
(4-acetamidophenyl) (3R)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 51934163
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-phenylfuran-2-carboxylate
CID 38904459
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 32744629
prop-2-enyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 94026024
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 55379142
[(E)-but-2-enyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56807951
[(Z)-but-2-enyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 96538553
3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-3-oxopropanoic acid
CID 62230900

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 55568177) is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate is CN1C(=O)c2ccc(NC(=O)COC(=O)C3=NN(c4ccccc4)C(C(N)=O)C3)cc2C1=O.
What is the InChIKey of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is KSTJMDUFTBAKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O6/c1-26-20(30)14-8-7-12(9-15(14)21(26)31)24-18(28)11-33-22(32)16-10-17(19(23)29)27(25-16)13-5-3-2-4-6-13/h2-9,17H,10-11H2,1H3,(H2,23,29)(H,24,28).
What are the key properties of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 449.42 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 55568177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).