methyl 3-[1-(3-methoxy-3-oxopropyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate

C13H16N4O5 — CID 102282878

IUPACmethyl 3-[1-(3-methoxy-3-oxopropyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate
SMILESCOC(=O)CCn1cnc2c(cnn2CCC(=O)OC)c1=O
InChIInChI=1S/C13H16N4O5/c1-21-10(18)3-5-16-8-14-12-9(13(16)20)7-15-17(12)6-4-11(19)22-2/h7-8H,3-6H2,1-2H3
InChIKeyOBYWPVBXJBLIKS-UHFFFAOYSA-N
MW308.29 g/mol
LogP-0.28
Rot. Bonds6

About methyl 3-[1-(3-methoxy-3-oxopropyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate

methyl 3-[1-(3-methoxy-3-oxopropyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate (PubChem CID 102282878) has the molecular formula C13H16N4O5 and a molecular weight of 308.29 g/mol. Its IUPAC name is methyl 3-[1-(3-methoxy-3-oxopropyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(3-methoxy-3-oxopropyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate
PubChem CID102282878
Molecular FormulaC13H16N4O5
Molecular Weight308.29 g/mol
Exact Mass308.11
IUPAC Namemethyl 3-[1-(3-methoxy-3-oxopropyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate
SMILESCOC(=O)CCn1cnc2c(cnn2CCC(=O)OC)c1=O
InChIInChI=1S/C13H16N4O5/c1-21-10(18)3-5-16-8-14-12-9(13(16)20)7-15-17(12)6-4-11(19)22-2/h7-8H,3-6H2,1-2H3
InChIKeyOBYWPVBXJBLIKS-UHFFFAOYSA-N
XLogP-0.28
TPSA105.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 43423148
1-(2-aminoethyl)-5-propylpyrazolo[5,4-d]pyrimidin-4-one
CID 97036259
[1-oxo-1-(propylamino)propan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46545170
methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate
CID 20888509
[1-(2,2-dimethylpropanoyloxymethyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl 2,2-dimethylpropanoate
CID 15115633
(4-bromo-2-chlorophenyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 16591935
(4-fluorophenyl)methyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46697021
methyl 4-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate
CID 86992251
N-(3,4-dimethoxyphenyl)-2-[1-(2-hydroxyethyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 7422886
1-(2-hydroxyethyl)-5-(2-piperidin-1-ium-1-ylethyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 7599726
3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-ethylpropanamide
CID 16881949
1-(2-aminoethyl)-5-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 97036262

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(3-methoxy-3-oxopropyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate?
The IUPAC name of methyl 3-[1-(3-methoxy-3-oxopropyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate (CID 102282878) is methyl 3-[1-(3-methoxy-3-oxopropyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate.
What is the SMILES notation for methyl 3-[1-(3-methoxy-3-oxopropyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate?
The canonical SMILES for methyl 3-[1-(3-methoxy-3-oxopropyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate is COC(=O)CCn1cnc2c(cnn2CCC(=O)OC)c1=O.
What is the InChIKey of methyl 3-[1-(3-methoxy-3-oxopropyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate?
The InChIKey is OBYWPVBXJBLIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O5/c1-21-10(18)3-5-16-8-14-12-9(13(16)20)7-15-17(12)6-4-11(19)22-2/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 3-[1-(3-methoxy-3-oxopropyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate?
methyl 3-[1-(3-methoxy-3-oxopropyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate has a molecular weight of 308.29 g/mol, XLogP of -0.28, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(3-methoxy-3-oxopropyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate is sourced from PubChem (CID 102282878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).