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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Related Compounds

1,3-Dimethyl-5-phenoxypyrazole-4-carbonitrile
CID 682833
N-((1,3-Dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylidene)hydroxylamine
CID 682832
3-[1-(2-Aminoethyl)-3,5-diethyl-pyrazol-4-yl]oxybenzonitrile
CID 9921887
3-[3,5-Diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzonitrile
CID 9921911
3-[1-(2-Aminoethyl)-3,5-diethyl-pyrazol-4-yl]oxy-5-fluoro-benzonitrile
CID 21949771
3-[3,5-Diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxy-5-fluoro-benzonitrile
CID 21949907
[1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl acetate
CID 1478765
{1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazol-4-yl}methyl acetate
CID 1478798
{1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazol-4-yl}methyl propionate
CID 1478799
5-(3-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carbonitrile
CID 3850056
1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carbaldehyde
CID 2782966
6-amino-4-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 130227115

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).