2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]ethanol

C14H12F3N5O2 — CID 42633666

IUPAC2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]ethanol
SMILESOCCn1cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2n1
InChIInChI=1S/C14H12F3N5O2/c15-14(16,17)24-10-3-1-9(2-4-10)20-12-11-7-22(5-6-23)21-13(11)19-8-18-12/h1-4,7-8,23H,5-6H2,(H,18,19,20,21)
InChIKeyBCXYVVILJPQKQT-UHFFFAOYSA-N
MW339.28 g/mol
LogP2.46
Rot. Bonds5

About 2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]ethanol

2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]ethanol (PubChem CID 42633666) has the molecular formula C14H12F3N5O2 and a molecular weight of 339.28 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]ethanol
PubChem CID42633666
Molecular FormulaC14H12F3N5O2
Molecular Weight339.28 g/mol
Exact Mass339.09
IUPAC Name2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]ethanol
SMILESOCCn1cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2n1
InChIInChI=1S/C14H12F3N5O2/c15-14(16,17)24-10-3-1-9(2-4-10)20-12-11-7-22(5-6-23)21-13(11)19-8-18-12/h1-4,7-8,23H,5-6H2,(H,18,19,20,21)
InChIKeyBCXYVVILJPQKQT-UHFFFAOYSA-N
XLogP2.46
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]ethanol?
The IUPAC name of 2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]ethanol (CID 42633666) is 2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]ethanol.
What is the SMILES notation for 2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]ethanol?
The canonical SMILES for 2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]ethanol is OCCn1cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2n1.
What is the InChIKey of 2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]ethanol?
The InChIKey is BCXYVVILJPQKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O2/c15-14(16,17)24-10-3-1-9(2-4-10)20-12-11-7-22(5-6-23)21-13(11)19-8-18-12/h1-4,7-8,23H,5-6H2,(H,18,19,20,21).
What are the key properties of 2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]ethanol?
2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]ethanol has a molecular weight of 339.28 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]ethanol is sourced from PubChem (CID 42633666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).