5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbonitrile

C8H9F2N3O — CID 82004467

IUPAC5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(OCC(F)F)c1C#N
InChIInChI=1S/C8H9F2N3O/c1-5-6(3-11)8(13(2)12-5)14-4-7(9)10/h7H,4H2,1-2H3
InChIKeyDDOOUYQFXURKIH-UHFFFAOYSA-N
MW201.18 g/mol
LogP1.24
Rot. Bonds3

About 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbonitrile

5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 82004467) has the molecular formula C8H9F2N3O and a molecular weight of 201.18 g/mol. Its IUPAC name is 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID82004467
Molecular FormulaC8H9F2N3O
Molecular Weight201.18 g/mol
Exact Mass201.07
IUPAC Name5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(OCC(F)F)c1C#N
InChIInChI=1S/C8H9F2N3O/c1-5-6(3-11)8(13(2)12-5)14-4-7(9)10/h7H,4H2,1-2H3
InChIKeyDDOOUYQFXURKIH-UHFFFAOYSA-N
XLogP1.24
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbonitrile (CID 82004467) is 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(OCC(F)F)c1C#N.
What is the InChIKey of 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is DDOOUYQFXURKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3O/c1-5-6(3-11)8(13(2)12-5)14-4-7(9)10/h7H,4H2,1-2H3.
What are the key properties of 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbonitrile?
5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 201.18 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 82004467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).