2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile

C13H10F3N3O — CID 177165330

IUPAC2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
SMILESCOc1cc(-n2nc(C(F)(F)F)cc2C)ccc1C#N
InChIInChI=1S/C13H10F3N3O/c1-8-5-12(13(14,15)16)18-19(8)10-4-3-9(7-17)11(6-10)20-2/h3-6H,1-2H3
InChIKeyYCSGPFIRXZAHTE-UHFFFAOYSA-N
MW281.24 g/mol
LogP3.08
Rot. Bonds2

About 2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile

2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile (PubChem CID 177165330) has the molecular formula C13H10F3N3O and a molecular weight of 281.24 g/mol. Its IUPAC name is 2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
PubChem CID177165330
Molecular FormulaC13H10F3N3O
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
SMILESCOc1cc(-n2nc(C(F)(F)F)cc2C)ccc1C#N
InChIInChI=1S/C13H10F3N3O/c1-8-5-12(13(14,15)16)18-19(8)10-4-3-9(7-17)11(6-10)20-2/h3-6H,1-2H3
InChIKeyYCSGPFIRXZAHTE-UHFFFAOYSA-N
XLogP3.08
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile (CID 177165330) is 2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile is COc1cc(-n2nc(C(F)(F)F)cc2C)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The InChIKey is YCSGPFIRXZAHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O/c1-8-5-12(13(14,15)16)18-19(8)10-4-3-9(7-17)11(6-10)20-2/h3-6H,1-2H3.
What are the key properties of 2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile has a molecular weight of 281.24 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 177165330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).