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

C10H11F3N4O3 — CID 58935483

IUPAC3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione
SMILESCc1nn(CCOCC(F)(F)F)c2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C10H11F3N4O3/c1-5-6-7(8(18)15-9(19)14-6)17(16-5)2-3-20-4-10(11,12)13/h2-4H2,1H3,(H2,14,15,18,19)
InChIKeyJEPZQWDQQJSWHZ-UHFFFAOYSA-N
MW292.22 g/mol
LogP0.30
Rot. Bonds4

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

3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione (PubChem CID 58935483) has the molecular formula C10H11F3N4O3 and a molecular weight of 292.22 g/mol. Its IUPAC name is 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione
PubChem CID58935483
Molecular FormulaC10H11F3N4O3
Molecular Weight292.22 g/mol
Exact Mass292.08
IUPAC Name3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione
SMILESCc1nn(CCOCC(F)(F)F)c2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C10H11F3N4O3/c1-5-6-7(8(18)15-9(19)14-6)17(16-5)2-3-20-4-10(11,12)13/h2-4H2,1H3,(H2,14,15,18,19)
InChIKeyJEPZQWDQQJSWHZ-UHFFFAOYSA-N
XLogP0.30
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 50.30
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-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione (CID 58935483) is 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione is Cc1nn(CCOCC(F)(F)F)c2c(=O)[nH]c(=O)[nH]c12.
What is the InChIKey of 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione?
The InChIKey is JEPZQWDQQJSWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O3/c1-5-6-7(8(18)15-9(19)14-6)17(16-5)2-3-20-4-10(11,12)13/h2-4H2,1H3,(H2,14,15,18,19).
What are the key properties of 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione?
3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione has a molecular weight of 292.22 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 58935483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).