1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid

C7H5F5N2O2 — CID 19622818

IUPAC1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)nn1CC(F)F
InChIInChI=1S/C7H5F5N2O2/c8-5(9)2-14-3(6(15)16)1-4(13-14)7(10,11)12/h1,5H,2H2,(H,15,16)
InChIKeyGKWRSEBOHQHGNA-UHFFFAOYSA-N
MW244.12 g/mol
LogP1.87
Rot. Bonds3

About 1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid

1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 19622818) has the molecular formula C7H5F5N2O2 and a molecular weight of 244.12 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID19622818
Molecular FormulaC7H5F5N2O2
Molecular Weight244.12 g/mol
Exact Mass244.03
IUPAC Name1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)nn1CC(F)F
InChIInChI=1S/C7H5F5N2O2/c8-5(9)2-14-3(6(15)16)1-4(13-14)7(10,11)12/h1,5H,2H2,(H,15,16)
InChIKeyGKWRSEBOHQHGNA-UHFFFAOYSA-N
XLogP1.87
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.12
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 19622818) is 1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid is O=C(O)c1cc(C(F)(F)F)nn1CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is GKWRSEBOHQHGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F5N2O2/c8-5(9)2-14-3(6(15)16)1-4(13-14)7(10,11)12/h1,5H,2H2,(H,15,16).
What are the key properties of 1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 244.12 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 19622818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).