(2-oxo-1,2-diphenylethyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate

C23H20N4O4 — CID 46696831

IUPAC(2-oxo-1,2-diphenylethyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
SMILESCn1ncc2c(=O)n(CCC(=O)OC(C(=O)c3ccccc3)c3ccccc3)cnc21
InChIInChI=1S/C23H20N4O4/c1-26-22-18(14-25-26)23(30)27(15-24-22)13-12-19(28)31-21(17-10-6-3-7-11-17)20(29)16-8-4-2-5-9-16/h2-11,14-15,21H,12-13H2,1H3
InChIKeyAAPHVKXUYNZIOJ-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.69
Rot. Bonds7

About (2-oxo-1,2-diphenylethyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate

(2-oxo-1,2-diphenylethyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate (PubChem CID 46696831) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is (2-oxo-1,2-diphenylethyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name(2-oxo-1,2-diphenylethyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
PubChem CID46696831
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name(2-oxo-1,2-diphenylethyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
SMILESCn1ncc2c(=O)n(CCC(=O)OC(C(=O)c3ccccc3)c3ccccc3)cnc21
InChIInChI=1S/C23H20N4O4/c1-26-22-18(14-25-26)23(30)27(15-24-22)13-12-19(28)31-21(17-10-6-3-7-11-17)20(29)16-8-4-2-5-9-16/h2-11,14-15,21H,12-13H2,1H3
InChIKeyAAPHVKXUYNZIOJ-UHFFFAOYSA-N
XLogP2.69
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46696942
3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(1-phenylethyl)propanamide
CID 18134744
(2-oxo-1,2-diphenylethyl) 2-(4-oxoquinazolin-3-yl)acetate
CID 24683836
ethyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 43423148
[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46696830
N-[2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]phenyl]benzamide
CID 33147932
3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-phenylpropanamide
CID 17492925
(2-propan-2-ylphenyl) 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
CID 86915548
[1-oxo-1-(propylamino)propan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46545170
(4-fluorophenyl)methyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46697021
[(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 40939064
N-methyl-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(1-phenylethyl)acetamide
CID 51202548

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,2-diphenylethyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?
The IUPAC name of (2-oxo-1,2-diphenylethyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate (CID 46696831) is (2-oxo-1,2-diphenylethyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate.
What is the SMILES notation for (2-oxo-1,2-diphenylethyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?
The canonical SMILES for (2-oxo-1,2-diphenylethyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate is Cn1ncc2c(=O)n(CCC(=O)OC(C(=O)c3ccccc3)c3ccccc3)cnc21.
What is the InChIKey of (2-oxo-1,2-diphenylethyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?
The InChIKey is AAPHVKXUYNZIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-26-22-18(14-25-26)23(30)27(15-24-22)13-12-19(28)31-21(17-10-6-3-7-11-17)20(29)16-8-4-2-5-9-16/h2-11,14-15,21H,12-13H2,1H3.
What are the key properties of (2-oxo-1,2-diphenylethyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?
(2-oxo-1,2-diphenylethyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate has a molecular weight of 416.44 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,2-diphenylethyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate is sourced from PubChem (CID 46696831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).