6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine

C11H10ClF3N4O — CID 162716275

IUPAC6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine
SMILESFC(F)(F)c1nn(C2CCOCC2)c2nc(Cl)ncc12
InChIInChI=1S/C11H10ClF3N4O/c12-10-16-5-7-8(11(13,14)15)18-19(9(7)17-10)6-1-3-20-4-2-6/h5-6H,1-4H2
InChIKeyGJWBFOGLSISZQW-UHFFFAOYSA-N
MW306.68 g/mol
LogP2.85
Rot. Bonds1

About 6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine

6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine (PubChem CID 162716275) has the molecular formula C11H10ClF3N4O and a molecular weight of 306.68 g/mol. Its IUPAC name is 6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine
PubChem CID162716275
Molecular FormulaC11H10ClF3N4O
Molecular Weight306.68 g/mol
Exact Mass306.05
IUPAC Name6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine
SMILESFC(F)(F)c1nn(C2CCOCC2)c2nc(Cl)ncc12
InChIInChI=1S/C11H10ClF3N4O/c12-10-16-5-7-8(11(13,14)15)18-19(9(7)17-10)6-1-3-20-4-2-6/h5-6H,1-4H2
InChIKeyGJWBFOGLSISZQW-UHFFFAOYSA-N
XLogP2.85
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.68
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine (CID 162716275) is 6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine is FC(F)(F)c1nn(C2CCOCC2)c2nc(Cl)ncc12.
What is the InChIKey of 6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine?
The InChIKey is GJWBFOGLSISZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N4O/c12-10-16-5-7-8(11(13,14)15)18-19(9(7)17-10)6-1-3-20-4-2-6/h5-6H,1-4H2.
What are the key properties of 6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine?
6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine has a molecular weight of 306.68 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 162716275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).