5-tert-butyl-1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazole

C15H17F3N2O — CID 58157323

IUPAC5-tert-butyl-1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazole
SMILESCOc1ccccc1-n1nc(C(F)(F)F)cc1C(C)(C)C
InChIInChI=1S/C15H17F3N2O/c1-14(2,3)13-9-12(15(16,17)18)19-20(13)10-7-5-6-8-11(10)21-4/h5-9H,1-4H3
InChIKeyCWKZGFGGNYTKHM-UHFFFAOYSA-N
MW298.31 g/mol
LogP4.20
Rot. Bonds2

About 5-tert-butyl-1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazole

5-tert-butyl-1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 58157323) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 5-tert-butyl-1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-tert-butyl-1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazole
PubChem CID58157323
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name5-tert-butyl-1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazole
SMILESCOc1ccccc1-n1nc(C(F)(F)F)cc1C(C)(C)C
InChIInChI=1S/C15H17F3N2O/c1-14(2,3)13-9-12(15(16,17)18)19-20(13)10-7-5-6-8-11(10)21-4/h5-9H,1-4H3
InChIKeyCWKZGFGGNYTKHM-UHFFFAOYSA-N
XLogP4.20
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-tert-butyl-1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazole 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-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-tert-butyl-1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazole (CID 58157323) is 5-tert-butyl-1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-tert-butyl-1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-tert-butyl-1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazole is COc1ccccc1-n1nc(C(F)(F)F)cc1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is CWKZGFGGNYTKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-14(2,3)13-9-12(15(16,17)18)19-20(13)10-7-5-6-8-11(10)21-4/h5-9H,1-4H3.
What are the key properties of 5-tert-butyl-1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazole?
5-tert-butyl-1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 298.31 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 58157323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).