2-[1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyacetonitrile

C14H8F3N5O — CID 8024263

IUPAC2-[1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyacetonitrile
SMILESN#CCOc1nc(C(F)(F)F)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C14H8F3N5O/c15-14(16,17)13-20-11-10(12(21-13)23-7-6-18)8-19-22(11)9-4-2-1-3-5-9/h1-5,8H,7H2
InChIKeyVPTAKPJRLRJVLS-UHFFFAOYSA-N
MW319.25 g/mol
LogP2.74
Rot. Bonds3

About 2-[1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyacetonitrile

2-[1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyacetonitrile (PubChem CID 8024263) has the molecular formula C14H8F3N5O and a molecular weight of 319.25 g/mol. Its IUPAC name is 2-[1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyacetonitrile
PubChem CID8024263
Molecular FormulaC14H8F3N5O
Molecular Weight319.25 g/mol
Exact Mass319.07
IUPAC Name2-[1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyacetonitrile
SMILESN#CCOc1nc(C(F)(F)F)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C14H8F3N5O/c15-14(16,17)13-20-11-10(12(21-13)23-7-6-18)8-19-22(11)9-4-2-1-3-5-9/h1-5,8H,7H2
InChIKeyVPTAKPJRLRJVLS-UHFFFAOYSA-N
XLogP2.74
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyacetonitrile?
The IUPAC name of 2-[1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyacetonitrile (CID 8024263) is 2-[1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyacetonitrile.
What is the SMILES notation for 2-[1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyacetonitrile?
The canonical SMILES for 2-[1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyacetonitrile is N#CCOc1nc(C(F)(F)F)nc2c1cnn2-c1ccccc1.
What is the InChIKey of 2-[1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyacetonitrile?
The InChIKey is VPTAKPJRLRJVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N5O/c15-14(16,17)13-20-11-10(12(21-13)23-7-6-18)8-19-22(11)9-4-2-1-3-5-9/h1-5,8H,7H2.
What are the key properties of 2-[1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyacetonitrile?
2-[1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyacetonitrile has a molecular weight of 319.25 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyacetonitrile is sourced from PubChem (CID 8024263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).