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

C8H7F5N2O2 — CID 58542499

IUPAC1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid
SMILESCc1c(C(F)(F)C(F)(F)F)nn(C)c1C(=O)O
InChIInChI=1S/C8H7F5N2O2/c1-3-4(6(16)17)15(2)14-5(3)7(9,10)8(11,12)13/h1-2H3,(H,16,17)
InChIKeyKLDKNPWLVKXVSR-UHFFFAOYSA-N
MW258.15 g/mol
LogP2.08
Rot. Bonds2

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

1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid (PubChem CID 58542499) has the molecular formula C8H7F5N2O2 and a molecular weight of 258.15 g/mol. Its IUPAC name is 1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid
PubChem CID58542499
Molecular FormulaC8H7F5N2O2
Molecular Weight258.15 g/mol
Exact Mass258.04
IUPAC Name1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid
SMILESCc1c(C(F)(F)C(F)(F)F)nn(C)c1C(=O)O
InChIInChI=1S/C8H7F5N2O2/c1-3-4(6(16)17)15(2)14-5(3)7(9,10)8(11,12)13/h1-2H3,(H,16,17)
InChIKeyKLDKNPWLVKXVSR-UHFFFAOYSA-N
XLogP2.08
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 52.08
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 1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid (CID 58542499) is 1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid is Cc1c(C(F)(F)C(F)(F)F)nn(C)c1C(=O)O.
What is the InChIKey of 1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid?
The InChIKey is KLDKNPWLVKXVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F5N2O2/c1-3-4(6(16)17)15(2)14-5(3)7(9,10)8(11,12)13/h1-2H3,(H,16,17).
What are the key properties of 1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid?
1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid has a molecular weight of 258.15 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 58542499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).