5-(1-ethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid

C10H10F3N5O2 — CID 102646320

IUPAC5-(1-ethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
SMILESCCn1cc(-c2c(C(=O)O)nnn2CC(F)(F)F)cn1
InChIInChI=1S/C10H10F3N5O2/c1-2-17-4-6(3-14-17)8-7(9(19)20)15-16-18(8)5-10(11,12)13/h3-4H,2,5H2,1H3,(H,19,20)
InChIKeyUZHOSXRJKZPPQP-UHFFFAOYSA-N
MW289.22 g/mol
LogP1.42
Rot. Bonds4

About 5-(1-ethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid

5-(1-ethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid (PubChem CID 102646320) has the molecular formula C10H10F3N5O2 and a molecular weight of 289.22 g/mol. Its IUPAC name is 5-(1-ethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-ethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
PubChem CID102646320
Molecular FormulaC10H10F3N5O2
Molecular Weight289.22 g/mol
Exact Mass289.08
IUPAC Name5-(1-ethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
SMILESCCn1cc(-c2c(C(=O)O)nnn2CC(F)(F)F)cn1
InChIInChI=1S/C10H10F3N5O2/c1-2-17-4-6(3-14-17)8-7(9(19)20)15-16-18(8)5-10(11,12)13/h3-4H,2,5H2,1H3,(H,19,20)
InChIKeyUZHOSXRJKZPPQP-UHFFFAOYSA-N
XLogP1.42
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1-ethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(1-ethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid (CID 102646320) is 5-(1-ethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-ethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(1-ethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid is CCn1cc(-c2c(C(=O)O)nnn2CC(F)(F)F)cn1.
What is the InChIKey of 5-(1-ethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid?
The InChIKey is UZHOSXRJKZPPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5O2/c1-2-17-4-6(3-14-17)8-7(9(19)20)15-16-18(8)5-10(11,12)13/h3-4H,2,5H2,1H3,(H,19,20).
What are the key properties of 5-(1-ethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid?
5-(1-ethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid has a molecular weight of 289.22 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102646320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).