1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C7H7F3N2O2 — CID 18996921

IUPAC1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C7H7F3N2O2/c1-2-12-3-4(6(13)14)5(11-12)7(8,9)10/h3H,2H2,1H3,(H,13,14)
InChIKeyUGXKLEYJWXQPHC-UHFFFAOYSA-N
MW208.14 g/mol
LogP1.62
Rot. Bonds2

About 1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid

1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 18996921) has the molecular formula C7H7F3N2O2 and a molecular weight of 208.14 g/mol. Its IUPAC name is 1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID18996921
Molecular FormulaC7H7F3N2O2
Molecular Weight208.14 g/mol
Exact Mass208.05
IUPAC Name1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C7H7F3N2O2/c1-2-12-3-4(6(13)14)5(11-12)7(8,9)10/h3H,2H2,1H3,(H,13,14)
InChIKeyUGXKLEYJWXQPHC-UHFFFAOYSA-N
XLogP1.62
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 18996921) is 1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid is CCn1cc(C(=O)O)c(C(F)(F)F)n1.
What is the InChIKey of 1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is UGXKLEYJWXQPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2/c1-2-12-3-4(6(13)14)5(11-12)7(8,9)10/h3H,2H2,1H3,(H,13,14).
What are the key properties of 1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 208.14 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 18996921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).