diethyl 2-[1-(2,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanedioate

C20H22N4O5 — CID 7532902

IUPACdiethyl 2-[1-(2,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)n1cnc2c(cnn2-c2ccc(C)cc2C)c1=O
InChIInChI=1S/C20H22N4O5/c1-5-28-19(26)16(20(27)29-6-2)23-11-21-17-14(18(23)25)10-22-24(17)15-8-7-12(3)9-13(15)4/h7-11,16H,5-6H2,1-4H3
InChIKeyNUALDNLIALRXDW-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.87
Rot. Bonds6

About diethyl 2-[1-(2,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanedioate

diethyl 2-[1-(2,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanedioate (PubChem CID 7532902) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is diethyl 2-[1-(2,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(2,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanedioate
PubChem CID7532902
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Namediethyl 2-[1-(2,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)n1cnc2c(cnn2-c2ccc(C)cc2C)c1=O
InChIInChI=1S/C20H22N4O5/c1-5-28-19(26)16(20(27)29-6-2)23-11-21-17-14(18(23)25)10-22-24(17)15-8-7-12(3)9-13(15)4/h7-11,16H,5-6H2,1-4H3
InChIKeyNUALDNLIALRXDW-UHFFFAOYSA-N
XLogP1.87
TPSA105.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[1-(2,3-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-oxobutanoate
CID 7532871
ethyl (2S)-2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate
CID 7160455
ethyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
CID 18561904
2-[1-(2,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-methylacetamide
CID 7243904
ethyl 2-[1-(2,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]propanoate
CID 16846737
5-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 7243922
5-[(4-bromophenyl)methyl]-1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 7243915
1-(2,4-dimethylphenyl)-5-(2-piperidin-1-ylethyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 7243885
methyl 5-[[1-(2,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]furan-2-carboxylate
CID 7532895
(2R)-N,N-dimethyl-2-[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-oxobutanamide
CID 7532841
(2S)-N,N-dimethyl-2-[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-oxobutanamide
CID 7532840
N-(3-acetamidophenyl)-2-[1-(2,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 16799494

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-(2,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanedioate?
The IUPAC name of diethyl 2-[1-(2,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanedioate (CID 7532902) is diethyl 2-[1-(2,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanedioate.
What is the SMILES notation for diethyl 2-[1-(2,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanedioate?
The canonical SMILES for diethyl 2-[1-(2,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanedioate is CCOC(=O)C(C(=O)OCC)n1cnc2c(cnn2-c2ccc(C)cc2C)c1=O.
What is the InChIKey of diethyl 2-[1-(2,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanedioate?
The InChIKey is NUALDNLIALRXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-5-28-19(26)16(20(27)29-6-2)23-11-21-17-14(18(23)25)10-22-24(17)15-8-7-12(3)9-13(15)4/h7-11,16H,5-6H2,1-4H3.
What are the key properties of diethyl 2-[1-(2,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanedioate?
diethyl 2-[1-(2,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanedioate has a molecular weight of 398.42 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(2,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanedioate is sourced from PubChem (CID 7532902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).