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

C6H3F3N4O — CID 137216531

IUPAC3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2n[nH]c(C(F)(F)F)c12
InChIInChI=1S/C6H3F3N4O/c7-6(8,9)3-2-4(13-12-3)10-1-11-5(2)14/h1H,(H2,10,11,12,13,14)
InChIKeyCAYPHBYEPZRMBS-UHFFFAOYSA-N
MW204.11 g/mol
LogP0.67
Rot. Bonds

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

3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 137216531) has the molecular formula C6H3F3N4O and a molecular weight of 204.11 g/mol. Its IUPAC name is 3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID137216531
Molecular FormulaC6H3F3N4O
Molecular Weight204.11 g/mol
Exact Mass204.03
IUPAC Name3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2n[nH]c(C(F)(F)F)c12
InChIInChI=1S/C6H3F3N4O/c7-6(8,9)3-2-4(13-12-3)10-1-11-5(2)14/h1H,(H2,10,11,12,13,14)
InChIKeyCAYPHBYEPZRMBS-UHFFFAOYSA-N
XLogP0.67
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.11
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 137216531) is 3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is O=c1[nH]cnc2n[nH]c(C(F)(F)F)c12.
What is the InChIKey of 3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is CAYPHBYEPZRMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3N4O/c7-6(8,9)3-2-4(13-12-3)10-1-11-5(2)14/h1H,(H2,10,11,12,13,14).
What are the key properties of 3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 204.11 g/mol, XLogP of 0.67, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137216531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).