2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one

C7H5F3N4O — CID 178130985

IUPAC2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCn1cc2c(=O)[nH]c(C(F)(F)F)nc2n1
InChIInChI=1S/C7H5F3N4O/c1-14-2-3-4(13-14)11-6(7(8,9)10)12-5(3)15/h2H,1H3,(H,11,12,13,15)
InChIKeyAOQKDCAHRJDGBM-UHFFFAOYSA-N
MW218.14 g/mol
LogP0.68
Rot. Bonds

About 2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one

2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 178130985) has the molecular formula C7H5F3N4O and a molecular weight of 218.14 g/mol. Its IUPAC name is 2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID178130985
Molecular FormulaC7H5F3N4O
Molecular Weight218.14 g/mol
Exact Mass218.04
IUPAC Name2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCn1cc2c(=O)[nH]c(C(F)(F)F)nc2n1
InChIInChI=1S/C7H5F3N4O/c1-14-2-3-4(13-14)11-6(7(8,9)10)12-5(3)15/h2H,1H3,(H,11,12,13,15)
InChIKeyAOQKDCAHRJDGBM-UHFFFAOYSA-N
XLogP0.68
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.14
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one (CID 178130985) is 2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one is Cn1cc2c(=O)[nH]c(C(F)(F)F)nc2n1.
What is the InChIKey of 2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is AOQKDCAHRJDGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N4O/c1-14-2-3-4(13-14)11-6(7(8,9)10)12-5(3)15/h2H,1H3,(H,11,12,13,15).
What are the key properties of 2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one?
2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 218.14 g/mol, XLogP of 0.68, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 178130985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).