3-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)pyrazolo[5,4-d]pyrimidine

C8H6BrF3N4O — CID 154706684

IUPAC3-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)pyrazolo[5,4-d]pyrimidine
SMILESCn1nc(Br)c2c(OCC(F)(F)F)ncnc21
InChIInChI=1S/C8H6BrF3N4O/c1-16-6-4(5(9)15-16)7(14-3-13-6)17-2-8(10,11)12/h3H,2H2,1H3
InChIKeyXKGNJGSKXOSAOZ-UHFFFAOYSA-N
MW311.06 g/mol
LogP2.07
Rot. Bonds2

About 3-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)pyrazolo[5,4-d]pyrimidine

3-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)pyrazolo[5,4-d]pyrimidine (PubChem CID 154706684) has the molecular formula C8H6BrF3N4O and a molecular weight of 311.06 g/mol. Its IUPAC name is 3-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name3-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)pyrazolo[5,4-d]pyrimidine
PubChem CID154706684
Molecular FormulaC8H6BrF3N4O
Molecular Weight311.06 g/mol
Exact Mass309.97
IUPAC Name3-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)pyrazolo[5,4-d]pyrimidine
SMILESCn1nc(Br)c2c(OCC(F)(F)F)ncnc21
InChIInChI=1S/C8H6BrF3N4O/c1-16-6-4(5(9)15-16)7(14-3-13-6)17-2-8(10,11)12/h3H,2H2,1H3
InChIKeyXKGNJGSKXOSAOZ-UHFFFAOYSA-N
XLogP2.07
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.06
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 3-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)pyrazolo[5,4-d]pyrimidine (CID 154706684) is 3-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 3-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 3-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)pyrazolo[5,4-d]pyrimidine is Cn1nc(Br)c2c(OCC(F)(F)F)ncnc21.
What is the InChIKey of 3-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)pyrazolo[5,4-d]pyrimidine?
The InChIKey is XKGNJGSKXOSAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3N4O/c1-16-6-4(5(9)15-16)7(14-3-13-6)17-2-8(10,11)12/h3H,2H2,1H3.
What are the key properties of 3-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)pyrazolo[5,4-d]pyrimidine?
3-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)pyrazolo[5,4-d]pyrimidine has a molecular weight of 311.06 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 154706684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).