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

C10H8F8N2O2 — CID 58542575

IUPAC3-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCC(C)n1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H8F8N2O2/c1-3(2)20-5(7(21)22)4(9(13,14)15)6(19-20)8(11,12)10(16,17)18/h3H,1-2H3,(H,21,22)
InChIKeyOAFNBTKAYNAGHD-UHFFFAOYSA-N
MW340.17 g/mol
LogP3.84
Rot. Bonds3

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

3-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 58542575) has the molecular formula C10H8F8N2O2 and a molecular weight of 340.17 g/mol. Its IUPAC name is 3-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID58542575
Molecular FormulaC10H8F8N2O2
Molecular Weight340.17 g/mol
Exact Mass340.05
IUPAC Name3-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCC(C)n1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H8F8N2O2/c1-3(2)20-5(7(21)22)4(9(13,14)15)6(19-20)8(11,12)10(16,17)18/h3H,1-2H3,(H,21,22)
InChIKeyOAFNBTKAYNAGHD-UHFFFAOYSA-N
XLogP3.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 53.84
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 3-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 3-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 58542575) is 3-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxylic acid is CC(C)n1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is OAFNBTKAYNAGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F8N2O2/c1-3(2)20-5(7(21)22)4(9(13,14)15)6(19-20)8(11,12)10(16,17)18/h3H,1-2H3,(H,21,22).
What are the key properties of 3-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
3-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 340.17 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 58542575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).