ethyl 1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate

C22H19N7O5 — CID 156762437

IUPACethyl 1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ncn(CCCN4C(=O)c5ccccc5C4=O)c3c(=O)[nH]2)c1
InChIInChI=1S/C22H19N7O5/c1-2-34-21(33)13-10-24-29(11-13)22-25-17-16(18(30)26-22)27(12-23-17)8-5-9-28-19(31)14-6-3-4-7-15(14)20(28)32/h3-4,6-7,10-12H,2,5,8-9H2,1H3,(H,25,26,30)
InChIKeyQYRDTVCBBDOGFS-UHFFFAOYSA-N
MW461.44 g/mol
LogP1.17
Rot. Bonds7

About ethyl 1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate

ethyl 1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate (PubChem CID 156762437) has the molecular formula C22H19N7O5 and a molecular weight of 461.44 g/mol. Its IUPAC name is ethyl 1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate
PubChem CID156762437
Molecular FormulaC22H19N7O5
Molecular Weight461.44 g/mol
Exact Mass461.14
IUPAC Nameethyl 1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ncn(CCCN4C(=O)c5ccccc5C4=O)c3c(=O)[nH]2)c1
InChIInChI=1S/C22H19N7O5/c1-2-34-21(33)13-10-24-29(11-13)22-25-17-16(18(30)26-22)27(12-23-17)8-5-9-28-19(31)14-6-3-4-7-15(14)20(28)32/h3-4,6-7,10-12H,2,5,8-9H2,1H3,(H,25,26,30)
InChIKeyQYRDTVCBBDOGFS-UHFFFAOYSA-N
XLogP1.17
TPSA145.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoate
CID 44236506
ethyl 2-[3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoate
CID 137640112
Ethyl 5-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]carbamoyl]-1-methylpyrazole-4-carboxylate
CID 67384445
methyl 5-((R)-2-(1-((S)-3-(1,3-dioxoisoindolin-2-yl)-2-methylpropyl)-5-fluoro-2-oxo-1,2-dihydropyridin-3-yl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67471119
methyl 5-[(2R)-2-[1-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67471121
Methyl 5-[2-[1-[3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67471122
(R)-ethyl 5-(2-(1-(3-(1,3-dioxoisoindolin-2-yl)propyl)-5-fluoro-2-oxo-1,2-dihydropyridin-3-yl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 86691713
Ethyl 5-[2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 123269614
ethyl 2-amino-5-[(2R,4S)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-fluoro-2-oxo-3-pyridinyl]-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 137548769
Ethyl 2-amino-5-[2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 137548772
methyl 5-[(2R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 139367325
ethyl 5-[2-[1-[(3R)-3-(1,3-dioxoisoindol-2-yl)butyl]-5-fluoro-2-oxo-3-pyridinyl]pyrazolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 142589615

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate (CID 156762437) is ethyl 1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc3ncn(CCCN4C(=O)c5ccccc5C4=O)c3c(=O)[nH]2)c1.
What is the InChIKey of ethyl 1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate?
The InChIKey is QYRDTVCBBDOGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O5/c1-2-34-21(33)13-10-24-29(11-13)22-25-17-16(18(30)26-22)27(12-23-17)8-5-9-28-19(31)14-6-3-4-7-15(14)20(28)32/h3-4,6-7,10-12H,2,5,8-9H2,1H3,(H,25,26,30).
What are the key properties of ethyl 1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate?
ethyl 1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate has a molecular weight of 461.44 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 156762437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).