1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonitrile

C13H10F3N3O — CID 3794537

IUPAC1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonitrile
SMILESCc1nn(C)c(Oc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C13H10F3N3O/c1-8-11(7-17)12(19(2)18-8)20-10-5-3-4-9(6-10)13(14,15)16/h3-6H,1-2H3
InChIKeyWNEYGQCTGUUCFE-UHFFFAOYSA-N
MW281.24 g/mol
LogP3.41
Rot. Bonds2

About 1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonitrile

1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonitrile (PubChem CID 3794537) has the molecular formula C13H10F3N3O and a molecular weight of 281.24 g/mol. Its IUPAC name is 1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonitrile
PubChem CID3794537
Molecular FormulaC13H10F3N3O
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonitrile
SMILESCc1nn(C)c(Oc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C13H10F3N3O/c1-8-11(7-17)12(19(2)18-8)20-10-5-3-4-9(6-10)13(14,15)16/h3-6H,1-2H3
InChIKeyWNEYGQCTGUUCFE-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonitrile?
The IUPAC name of 1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonitrile (CID 3794537) is 1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonitrile?
The canonical SMILES for 1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonitrile is Cc1nn(C)c(Oc2cccc(C(F)(F)F)c2)c1C#N.
What is the InChIKey of 1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonitrile?
The InChIKey is WNEYGQCTGUUCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O/c1-8-11(7-17)12(19(2)18-8)20-10-5-3-4-9(6-10)13(14,15)16/h3-6H,1-2H3.
What are the key properties of 1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonitrile?
1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonitrile has a molecular weight of 281.24 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonitrile is sourced from PubChem (CID 3794537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).