ethyl 5-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]-1-methylpyrazole-4-carboxylate

C24H22N4O6 — CID 108761504

IUPACethyl 5-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(OC)cc1)C2=O
InChIInChI=1S/C24H22N4O6/c1-4-34-24(32)19-12-25-27(2)20(19)26-21(29)15-7-10-17-18(11-15)23(31)28(22(17)30)13-14-5-8-16(33-3)9-6-14/h5-12H,4,13H2,1-3H3,(H,26,29)
InChIKeyUVMDNVCTVZZKTK-UHFFFAOYSA-N
MW462.46 g/mol
LogP2.65
Rot. Bonds7

About ethyl 5-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]-1-methylpyrazole-4-carboxylate

ethyl 5-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]-1-methylpyrazole-4-carboxylate (PubChem CID 108761504) has the molecular formula C24H22N4O6 and a molecular weight of 462.46 g/mol. Its IUPAC name is ethyl 5-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]-1-methylpyrazole-4-carboxylate
PubChem CID108761504
Molecular FormulaC24H22N4O6
Molecular Weight462.46 g/mol
Exact Mass462.15
IUPAC Nameethyl 5-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(OC)cc1)C2=O
InChIInChI=1S/C24H22N4O6/c1-4-34-24(32)19-12-25-27(2)20(19)26-21(29)15-7-10-17-18(11-15)23(31)28(22(17)30)13-14-5-8-16(33-3)9-6-14/h5-12H,4,13H2,1-3H3,(H,26,29)
InChIKeyUVMDNVCTVZZKTK-UHFFFAOYSA-N
XLogP2.65
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 52.65
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

ethyl 5-[(3,4-dichlorobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761476
ethyl 5-[(2-amino-4-methoxybenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 110451725
2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-pyridin-2-ylisoindole-5-carboxamide
CID 29129723
2-[(4-methoxyphenyl)methyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 108751315
4-hydroxy-3-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 108753883
ethyl 1-methyl-5-[(2-oxo-1,3-dihydroindole-5-carbonyl)amino]pyrazole-4-carboxylate
CID 108797921
ethyl 5-[(3-cyanobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108738870
2-[(4-methoxyphenyl)methyl]-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 108760646
ethyl 5-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate
CID 19455347
2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide
CID 69276968
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate
CID 4051388
ethyl 1-methyl-5-[[5-(naphthalen-2-yloxymethyl)furan-2-carbonyl]amino]pyrazole-4-carboxylate
CID 19461156

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]-1-methylpyrazole-4-carboxylate (CID 108761504) is ethyl 5-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(OC)cc1)C2=O.
What is the InChIKey of ethyl 5-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is UVMDNVCTVZZKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O6/c1-4-34-24(32)19-12-25-27(2)20(19)26-21(29)15-7-10-17-18(11-15)23(31)28(22(17)30)13-14-5-8-16(33-3)9-6-14/h5-12H,4,13H2,1-3H3,(H,26,29).
What are the key properties of ethyl 5-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 462.46 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 108761504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).