3-ethoxycarbonyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid

C10H11F3N2O4 — CID 102455902

IUPAC3-ethoxycarbonyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
SMILESCCOC(=O)c1nn(CC(F)(F)F)c(C)c1C(=O)O
InChIInChI=1S/C10H11F3N2O4/c1-3-19-9(18)7-6(8(16)17)5(2)15(14-7)4-10(11,12)13/h3-4H2,1-2H3,(H,16,17)
InChIKeyKHORXJLNSUEVBH-UHFFFAOYSA-N
MW280.20 g/mol
LogP1.63
Rot. Bonds4

About 3-ethoxycarbonyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid

3-ethoxycarbonyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid (PubChem CID 102455902) has the molecular formula C10H11F3N2O4 and a molecular weight of 280.20 g/mol. Its IUPAC name is 3-ethoxycarbonyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
PubChem CID102455902
Molecular FormulaC10H11F3N2O4
Molecular Weight280.20 g/mol
Exact Mass280.07
IUPAC Name3-ethoxycarbonyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
SMILESCCOC(=O)c1nn(CC(F)(F)F)c(C)c1C(=O)O
InChIInChI=1S/C10H11F3N2O4/c1-3-19-9(18)7-6(8(16)17)5(2)15(14-7)4-10(11,12)13/h3-4H2,1-2H3,(H,16,17)
InChIKeyKHORXJLNSUEVBH-UHFFFAOYSA-N
XLogP1.63
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-ethoxycarbonyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-ethoxycarbonyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid (CID 102455902) is 3-ethoxycarbonyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-ethoxycarbonyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-ethoxycarbonyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid is CCOC(=O)c1nn(CC(F)(F)F)c(C)c1C(=O)O.
What is the InChIKey of 3-ethoxycarbonyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
The InChIKey is KHORXJLNSUEVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O4/c1-3-19-9(18)7-6(8(16)17)5(2)15(14-7)4-10(11,12)13/h3-4H2,1-2H3,(H,16,17).
What are the key properties of 3-ethoxycarbonyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
3-ethoxycarbonyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid has a molecular weight of 280.20 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 102455902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).