4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzoic acid

C12H6F6N2O2 — CID 18449039

IUPAC4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C12H6F6N2O2/c13-11(14,15)8-5-9(12(16,17)18)20(19-8)7-3-1-6(2-4-7)10(21)22/h1-5H,(H,21,22)
InChIKeyRUVYGECFVVJEQN-UHFFFAOYSA-N
MW324.18 g/mol
LogP3.61
Rot. Bonds2

About 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzoic acid

4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzoic acid (PubChem CID 18449039) has the molecular formula C12H6F6N2O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzoic acid
PubChem CID18449039
Molecular FormulaC12H6F6N2O2
Molecular Weight324.18 g/mol
Exact Mass324.03
IUPAC Name4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C12H6F6N2O2/c13-11(14,15)8-5-9(12(16,17)18)20(19-8)7-3-1-6(2-4-7)10(21)22/h1-5H,(H,21,22)
InChIKeyRUVYGECFVVJEQN-UHFFFAOYSA-N
XLogP3.61
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[3,5-bis(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 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzoic acid (CID 18449039) is 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The InChIKey is RUVYGECFVVJEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6N2O2/c13-11(14,15)8-5-9(12(16,17)18)20(19-8)7-3-1-6(2-4-7)10(21)22/h1-5H,(H,21,22).
What are the key properties of 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzoic acid?
4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 324.18 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 18449039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).