1-ethyl-4-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid

C8H9F3N2O3 — CID 155894932

IUPAC1-ethyl-4-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid
SMILESCCn1cc(OCC(F)(F)F)c(C(=O)O)n1
InChIInChI=1S/C8H9F3N2O3/c1-2-13-3-5(6(12-13)7(14)15)16-4-8(9,10)11/h3H,2,4H2,1H3,(H,14,15)
InChIKeyQFSVHMGFZXJTQQ-UHFFFAOYSA-N
MW238.16 g/mol
LogP1.54
Rot. Bonds4

About 1-ethyl-4-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid

1-ethyl-4-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid (PubChem CID 155894932) has the molecular formula C8H9F3N2O3 and a molecular weight of 238.16 g/mol. Its IUPAC name is 1-ethyl-4-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid
PubChem CID155894932
Molecular FormulaC8H9F3N2O3
Molecular Weight238.16 g/mol
Exact Mass238.06
IUPAC Name1-ethyl-4-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid
SMILESCCn1cc(OCC(F)(F)F)c(C(=O)O)n1
InChIInChI=1S/C8H9F3N2O3/c1-2-13-3-5(6(12-13)7(14)15)16-4-8(9,10)11/h3H,2,4H2,1H3,(H,14,15)
InChIKeyQFSVHMGFZXJTQQ-UHFFFAOYSA-N
XLogP1.54
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid?
The IUPAC name of 1-ethyl-4-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid (CID 155894932) is 1-ethyl-4-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-4-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid is CCn1cc(OCC(F)(F)F)c(C(=O)O)n1.
What is the InChIKey of 1-ethyl-4-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid?
The InChIKey is QFSVHMGFZXJTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3/c1-2-13-3-5(6(12-13)7(14)15)16-4-8(9,10)11/h3H,2,4H2,1H3,(H,14,15).
What are the key properties of 1-ethyl-4-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid?
1-ethyl-4-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid has a molecular weight of 238.16 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid is sourced from PubChem (CID 155894932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).