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

C7H5F3N4O — CID 136748582

IUPAC3-methyl-6-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1[nH]nc2nc(C(F)(F)F)[nH]c(=O)c12
InChIInChI=1S/C7H5F3N4O/c1-2-3-4(14-13-2)11-6(7(8,9)10)12-5(3)15/h1H3,(H2,11,12,13,14,15)
InChIKeyXBDIMFHMCFJWMG-UHFFFAOYSA-N
MW218.14 g/mol
LogP0.97
Rot. Bonds

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

3-methyl-6-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 136748582) has the molecular formula C7H5F3N4O and a molecular weight of 218.14 g/mol. Its IUPAC name is 3-methyl-6-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-6-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID136748582
Molecular FormulaC7H5F3N4O
Molecular Weight218.14 g/mol
Exact Mass218.04
IUPAC Name3-methyl-6-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1[nH]nc2nc(C(F)(F)F)[nH]c(=O)c12
InChIInChI=1S/C7H5F3N4O/c1-2-3-4(14-13-2)11-6(7(8,9)10)12-5(3)15/h1H3,(H2,11,12,13,14,15)
InChIKeyXBDIMFHMCFJWMG-UHFFFAOYSA-N
XLogP0.97
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.14
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-ol
CID 135780309
6-Tert-butyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 136355371
3-(Trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 137216531
6-(Dimethylamino)-3-(fluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 140875026
1-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 140875029
6-Pyrrolidin-3-yl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 169793004
6-Iodo-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 170115328
3-(3,3,3-Trifluoroprop-1-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 175137446
3-(difluoromethyl)-1,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 178026702
1,6-dimethyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 178026709
3-(fluoromethyl)-1,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 178026719
3-amino-N,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
CID 60890845

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-6-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 136748582) is 3-methyl-6-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-6-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-6-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is Cc1[nH]nc2nc(C(F)(F)F)[nH]c(=O)c12.
What is the InChIKey of 3-methyl-6-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is XBDIMFHMCFJWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N4O/c1-2-3-4(14-13-2)11-6(7(8,9)10)12-5(3)15/h1H3,(H2,11,12,13,14,15).
What are the key properties of 3-methyl-6-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
3-methyl-6-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 218.14 g/mol, XLogP of 0.97, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136748582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).