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

C6H2BrF3N4O — CID 137148271

IUPAC3-bromo-6-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2n[nH]c(Br)c12
InChIInChI=1S/C6H2BrF3N4O/c7-2-1-3(14-13-2)11-5(6(8,9)10)12-4(1)15/h(H2,11,12,13,14,15)
InChIKeyKNLMQSHQRJTOQO-UHFFFAOYSA-N
MW283.01 g/mol
LogP1.43
Rot. Bonds

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

3-bromo-6-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 137148271) has the molecular formula C6H2BrF3N4O and a molecular weight of 283.01 g/mol. Its IUPAC name is 3-bromo-6-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-bromo-6-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID137148271
Molecular FormulaC6H2BrF3N4O
Molecular Weight283.01 g/mol
Exact Mass281.94
IUPAC Name3-bromo-6-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2n[nH]c(Br)c12
InChIInChI=1S/C6H2BrF3N4O/c7-2-1-3(14-13-2)11-5(6(8,9)10)12-4(1)15/h(H2,11,12,13,14,15)
InChIKeyKNLMQSHQRJTOQO-UHFFFAOYSA-N
XLogP1.43
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.01
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-bromo-6-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 137148271) is 3-bromo-6-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-bromo-6-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-bromo-6-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is O=c1[nH]c(C(F)(F)F)nc2n[nH]c(Br)c12.
What is the InChIKey of 3-bromo-6-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is KNLMQSHQRJTOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrF3N4O/c7-2-1-3(14-13-2)11-5(6(8,9)10)12-4(1)15/h(H2,11,12,13,14,15).
What are the key properties of 3-bromo-6-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
3-bromo-6-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 283.01 g/mol, XLogP of 1.43, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137148271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).