4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(trifluoromethyl)benzoic acid

C13H8F6N2O2 — CID 162677627

IUPAC4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(-c2cnn(CC(F)(F)F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C13H8F6N2O2/c14-12(15,16)6-21-5-8(4-20-21)9-2-1-7(11(22)23)3-10(9)13(17,18)19/h1-5H,6H2,(H,22,23)
InChIKeyMKRQAOBLDUHNHM-UHFFFAOYSA-N
MW338.21 g/mol
LogP3.83
Rot. Bonds3

About 4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(trifluoromethyl)benzoic acid

4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(trifluoromethyl)benzoic acid (PubChem CID 162677627) has the molecular formula C13H8F6N2O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(trifluoromethyl)benzoic acid
PubChem CID162677627
Molecular FormulaC13H8F6N2O2
Molecular Weight338.21 g/mol
Exact Mass338.05
IUPAC Name4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(-c2cnn(CC(F)(F)F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C13H8F6N2O2/c14-12(15,16)6-21-5-8(4-20-21)9-2-1-7(11(22)23)3-10(9)13(17,18)19/h1-5H,6H2,(H,22,23)
InChIKeyMKRQAOBLDUHNHM-UHFFFAOYSA-N
XLogP3.83
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(trifluoromethyl)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 4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(trifluoromethyl)benzoic acid (CID 162677627) is 4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(-c2cnn(CC(F)(F)F)c2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(trifluoromethyl)benzoic acid?
The InChIKey is MKRQAOBLDUHNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F6N2O2/c14-12(15,16)6-21-5-8(4-20-21)9-2-1-7(11(22)23)3-10(9)13(17,18)19/h1-5H,6H2,(H,22,23).
What are the key properties of 4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(trifluoromethyl)benzoic acid?
4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(trifluoromethyl)benzoic acid has a molecular weight of 338.21 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 162677627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).