2-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)benzonitrile

C16H14F3N3O2 — CID 172989752

IUPAC2-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)benzonitrile
SMILESN#Cc1ccc(OC(F)(F)F)cc1-c1cnn(C2CCOCC2)c1
InChIInChI=1S/C16H14F3N3O2/c17-16(18,19)24-14-2-1-11(8-20)15(7-14)12-9-21-22(10-12)13-3-5-23-6-4-13/h1-2,7,9-10,13H,3-6H2
InChIKeyKPIXEIYAORJLJH-UHFFFAOYSA-N
MW337.30 g/mol
LogP3.67
Rot. Bonds3

About 2-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)benzonitrile

2-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)benzonitrile (PubChem CID 172989752) has the molecular formula C16H14F3N3O2 and a molecular weight of 337.30 g/mol. Its IUPAC name is 2-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name2-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)benzonitrile
PubChem CID172989752
Molecular FormulaC16H14F3N3O2
Molecular Weight337.30 g/mol
Exact Mass337.10
IUPAC Name2-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)benzonitrile
SMILESN#Cc1ccc(OC(F)(F)F)cc1-c1cnn(C2CCOCC2)c1
InChIInChI=1S/C16H14F3N3O2/c17-16(18,19)24-14-2-1-11(8-20)15(7-14)12-9-21-22(10-12)13-3-5-23-6-4-13/h1-2,7,9-10,13H,3-6H2
InChIKeyKPIXEIYAORJLJH-UHFFFAOYSA-N
XLogP3.67
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)benzonitrile?
The IUPAC name of 2-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)benzonitrile (CID 172989752) is 2-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 2-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 2-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)benzonitrile is N#Cc1ccc(OC(F)(F)F)cc1-c1cnn(C2CCOCC2)c1.
What is the InChIKey of 2-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)benzonitrile?
The InChIKey is KPIXEIYAORJLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2/c17-16(18,19)24-14-2-1-11(8-20)15(7-14)12-9-21-22(10-12)13-3-5-23-6-4-13/h1-2,7,9-10,13H,3-6H2.
What are the key properties of 2-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)benzonitrile?
2-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)benzonitrile has a molecular weight of 337.30 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 172989752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).