1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonitrile

C8H8F3N3O — CID 55241932

IUPAC1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonitrile
SMILESCc1nn(C)c(OCC(F)(F)F)c1C#N
InChIInChI=1S/C8H8F3N3O/c1-5-6(3-12)7(14(2)13-5)15-4-8(9,10)11/h4H2,1-2H3
InChIKeyLPWUENAYAAOYJQ-UHFFFAOYSA-N
MW219.17 g/mol
LogP1.54
Rot. Bonds2

About 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonitrile

1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonitrile (PubChem CID 55241932) has the molecular formula C8H8F3N3O and a molecular weight of 219.17 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonitrile
PubChem CID55241932
Molecular FormulaC8H8F3N3O
Molecular Weight219.17 g/mol
Exact Mass219.06
IUPAC Name1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonitrile
SMILESCc1nn(C)c(OCC(F)(F)F)c1C#N
InChIInChI=1S/C8H8F3N3O/c1-5-6(3-12)7(14(2)13-5)15-4-8(9,10)11/h4H2,1-2H3
InChIKeyLPWUENAYAAOYJQ-UHFFFAOYSA-N
XLogP1.54
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.17
LogP ≤ 51.54
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-(2,2,2-trifluoroethoxy)pyrazole-4-carbonitrile?
The IUPAC name of 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonitrile (CID 55241932) is 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonitrile?
The canonical SMILES for 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonitrile is Cc1nn(C)c(OCC(F)(F)F)c1C#N.
What is the InChIKey of 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonitrile?
The InChIKey is LPWUENAYAAOYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O/c1-5-6(3-12)7(14(2)13-5)15-4-8(9,10)11/h4H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonitrile?
1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonitrile has a molecular weight of 219.17 g/mol, XLogP of 1.54, 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-(2,2,2-trifluoroethoxy)pyrazole-4-carbonitrile is sourced from PubChem (CID 55241932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).