2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid

C14H11F3N2O4 — CID 83401224

IUPAC2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESCCOC(=O)c1cnn(-c2ccccc2C(=O)O)c1C(F)(F)F
InChIInChI=1S/C14H11F3N2O4/c1-2-23-13(22)9-7-18-19(11(9)14(15,16)17)10-6-4-3-5-8(10)12(20)21/h3-7H,2H2,1H3,(H,20,21)
InChIKeySFYLOZXHQPFRSK-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.77
Rot. Bonds4

About 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid

2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid (PubChem CID 83401224) has the molecular formula C14H11F3N2O4 and a molecular weight of 328.25 g/mol. Its IUPAC name is 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid
PubChem CID83401224
Molecular FormulaC14H11F3N2O4
Molecular Weight328.25 g/mol
Exact Mass328.07
IUPAC Name2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESCCOC(=O)c1cnn(-c2ccccc2C(=O)O)c1C(F)(F)F
InChIInChI=1S/C14H11F3N2O4/c1-2-23-13(22)9-7-18-19(11(9)14(15,16)17)10-6-4-3-5-8(10)12(20)21/h3-7H,2H2,1H3,(H,20,21)
InChIKeySFYLOZXHQPFRSK-UHFFFAOYSA-N
XLogP2.77
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic 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 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid (CID 83401224) is 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid is CCOC(=O)c1cnn(-c2ccccc2C(=O)O)c1C(F)(F)F.
What is the InChIKey of 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The InChIKey is SFYLOZXHQPFRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O4/c1-2-23-13(22)9-7-18-19(11(9)14(15,16)17)10-6-4-3-5-8(10)12(20)21/h3-7H,2H2,1H3,(H,20,21).
What are the key properties of 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 328.25 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 83401224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).