1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxylic acid

C9H6F8N2O2 — CID 58542539

IUPAC1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C9H6F8N2O2/c1-2-19-4(6(20)21)3(8(12,13)14)5(18-19)7(10,11)9(15,16)17/h2H2,1H3,(H,20,21)
InChIKeyOQFGXNIOHQGQQY-UHFFFAOYSA-N
MW326.14 g/mol
LogP3.27
Rot. Bonds3

About 1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxylic acid

1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 58542539) has the molecular formula C9H6F8N2O2 and a molecular weight of 326.14 g/mol. Its IUPAC name is 1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID58542539
Molecular FormulaC9H6F8N2O2
Molecular Weight326.14 g/mol
Exact Mass326.03
IUPAC Name1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C9H6F8N2O2/c1-2-19-4(6(20)21)3(8(12,13)14)5(18-19)7(10,11)9(15,16)17/h2H2,1H3,(H,20,21)
InChIKeyOQFGXNIOHQGQQY-UHFFFAOYSA-N
XLogP3.27
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 58542539) is 1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxylic acid is CCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is OQFGXNIOHQGQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F8N2O2/c1-2-19-4(6(20)21)3(8(12,13)14)5(18-19)7(10,11)9(15,16)17/h2H2,1H3,(H,20,21).
What are the key properties of 1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 326.14 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 58542539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).