5-tert-butyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid

C14H13F3N2O2 — CID 79204309

IUPAC5-tert-butyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)nn1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H13F3N2O2/c1-14(2,3)11-6-10(13(20)21)18-19(11)7-4-8(15)12(17)9(16)5-7/h4-6H,1-3H3,(H,20,21)
InChIKeySEPUUSDZMZBYEJ-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.29
Rot. Bonds2

About 5-tert-butyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid

5-tert-butyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid (PubChem CID 79204309) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 5-tert-butyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid
PubChem CID79204309
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name5-tert-butyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)nn1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H13F3N2O2/c1-14(2,3)11-6-10(13(20)21)18-19(11)7-4-8(15)12(17)9(16)5-7/h4-6H,1-3H3,(H,20,21)
InChIKeySEPUUSDZMZBYEJ-UHFFFAOYSA-N
XLogP3.29
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5-tert-butyl-1-(3,4,5-trifluorophenyl)pyrazole-3-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 5-tert-butyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid (CID 79204309) is 5-tert-butyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid is CC(C)(C)c1cc(C(=O)O)nn1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 5-tert-butyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid?
The InChIKey is SEPUUSDZMZBYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-14(2,3)11-6-10(13(20)21)18-19(11)7-4-8(15)12(17)9(16)5-7/h4-6H,1-3H3,(H,20,21).
What are the key properties of 5-tert-butyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid?
5-tert-butyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid has a molecular weight of 298.26 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 79204309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).