methyl 5,7-dioxo-1-(2-propoxyethyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate

C12H16N4O5 — CID 58935562

IUPACmethyl 5,7-dioxo-1-(2-propoxyethyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate
SMILESCCCOCCn1nc(C(=O)OC)c2[nH]c(=O)[nH]c(=O)c21
InChIInChI=1S/C12H16N4O5/c1-3-5-21-6-4-16-9-7(8(15-16)11(18)20-2)13-12(19)14-10(9)17/h3-6H2,1-2H3,(H2,13,14,17,19)
InChIKeyPPSUATNJHWYUAL-UHFFFAOYSA-N
MW296.28 g/mol
LogP-0.37
Rot. Bonds6

About methyl 5,7-dioxo-1-(2-propoxyethyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate

methyl 5,7-dioxo-1-(2-propoxyethyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate (PubChem CID 58935562) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is methyl 5,7-dioxo-1-(2-propoxyethyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5,7-dioxo-1-(2-propoxyethyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate
PubChem CID58935562
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Namemethyl 5,7-dioxo-1-(2-propoxyethyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate
SMILESCCCOCCn1nc(C(=O)OC)c2[nH]c(=O)[nH]c(=O)c21
InChIInChI=1S/C12H16N4O5/c1-3-5-21-6-4-16-9-7(8(15-16)11(18)20-2)13-12(19)14-10(9)17/h3-6H2,1-2H3,(H2,13,14,17,19)
InChIKeyPPSUATNJHWYUAL-UHFFFAOYSA-N
XLogP-0.37
TPSA119.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5,7-dioxo-1-(2-propoxyethyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate?
The IUPAC name of methyl 5,7-dioxo-1-(2-propoxyethyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate (CID 58935562) is methyl 5,7-dioxo-1-(2-propoxyethyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate.
What is the SMILES notation for methyl 5,7-dioxo-1-(2-propoxyethyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate?
The canonical SMILES for methyl 5,7-dioxo-1-(2-propoxyethyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate is CCCOCCn1nc(C(=O)OC)c2[nH]c(=O)[nH]c(=O)c21.
What is the InChIKey of methyl 5,7-dioxo-1-(2-propoxyethyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate?
The InChIKey is PPSUATNJHWYUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O5/c1-3-5-21-6-4-16-9-7(8(15-16)11(18)20-2)13-12(19)14-10(9)17/h3-6H2,1-2H3,(H2,13,14,17,19).
What are the key properties of methyl 5,7-dioxo-1-(2-propoxyethyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate?
methyl 5,7-dioxo-1-(2-propoxyethyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate has a molecular weight of 296.28 g/mol, XLogP of -0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,7-dioxo-1-(2-propoxyethyl)-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 58935562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).