3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione

C11H13F3N4O3 — CID 58935532

IUPAC3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione
SMILESCCc1nn(CCOCC(F)(F)F)c2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C11H13F3N4O3/c1-2-6-7-8(9(19)16-10(20)15-7)18(17-6)3-4-21-5-11(12,13)14/h2-5H2,1H3,(H2,15,16,19,20)
InChIKeyXHFNXGLWOFWGDY-UHFFFAOYSA-N
MW306.24 g/mol
LogP0.55
Rot. Bonds5

About 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione

3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione (PubChem CID 58935532) has the molecular formula C11H13F3N4O3 and a molecular weight of 306.24 g/mol. Its IUPAC name is 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione
PubChem CID58935532
Molecular FormulaC11H13F3N4O3
Molecular Weight306.24 g/mol
Exact Mass306.09
IUPAC Name3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione
SMILESCCc1nn(CCOCC(F)(F)F)c2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C11H13F3N4O3/c1-2-6-7-8(9(19)16-10(20)15-7)18(17-6)3-4-21-5-11(12,13)14/h2-5H2,1H3,(H2,15,16,19,20)
InChIKeyXHFNXGLWOFWGDY-UHFFFAOYSA-N
XLogP0.55
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione (CID 58935532) is 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione is CCc1nn(CCOCC(F)(F)F)c2c(=O)[nH]c(=O)[nH]c12.
What is the InChIKey of 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione?
The InChIKey is XHFNXGLWOFWGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O3/c1-2-6-7-8(9(19)16-10(20)15-7)18(17-6)3-4-21-5-11(12,13)14/h2-5H2,1H3,(H2,15,16,19,20).
What are the key properties of 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione?
3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione has a molecular weight of 306.24 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 58935532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).