3-tert-butyl-5-phenyl-1-(trifluoromethyl)pyrazole

C14H15F3N2 — CID 140579501

IUPAC3-tert-butyl-5-phenyl-1-(trifluoromethyl)pyrazole
SMILESCC(C)(C)c1cc(-c2ccccc2)n(C(F)(F)F)n1
InChIInChI=1S/C14H15F3N2/c1-13(2,3)12-9-11(10-7-5-4-6-8-10)19(18-12)14(15,16)17/h4-9H,1-3H3
InChIKeyLTNZEOPDCCHNCY-UHFFFAOYSA-N
MW268.28 g/mol
LogP4.32
Rot. Bonds1

About 3-tert-butyl-5-phenyl-1-(trifluoromethyl)pyrazole

3-tert-butyl-5-phenyl-1-(trifluoromethyl)pyrazole (PubChem CID 140579501) has the molecular formula C14H15F3N2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-tert-butyl-5-phenyl-1-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-tert-butyl-5-phenyl-1-(trifluoromethyl)pyrazole
PubChem CID140579501
Molecular FormulaC14H15F3N2
Molecular Weight268.28 g/mol
Exact Mass268.12
IUPAC Name3-tert-butyl-5-phenyl-1-(trifluoromethyl)pyrazole
SMILESCC(C)(C)c1cc(-c2ccccc2)n(C(F)(F)F)n1
InChIInChI=1S/C14H15F3N2/c1-13(2,3)12-9-11(10-7-5-4-6-8-10)19(18-12)14(15,16)17/h4-9H,1-3H3
InChIKeyLTNZEOPDCCHNCY-UHFFFAOYSA-N
XLogP4.32
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-phenyl-1-(trifluoromethyl)pyrazole?
The IUPAC name of 3-tert-butyl-5-phenyl-1-(trifluoromethyl)pyrazole (CID 140579501) is 3-tert-butyl-5-phenyl-1-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-tert-butyl-5-phenyl-1-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-tert-butyl-5-phenyl-1-(trifluoromethyl)pyrazole is CC(C)(C)c1cc(-c2ccccc2)n(C(F)(F)F)n1.
What is the InChIKey of 3-tert-butyl-5-phenyl-1-(trifluoromethyl)pyrazole?
The InChIKey is LTNZEOPDCCHNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2/c1-13(2,3)12-9-11(10-7-5-4-6-8-10)19(18-12)14(15,16)17/h4-9H,1-3H3.
What are the key properties of 3-tert-butyl-5-phenyl-1-(trifluoromethyl)pyrazole?
3-tert-butyl-5-phenyl-1-(trifluoromethyl)pyrazole has a molecular weight of 268.28 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-phenyl-1-(trifluoromethyl)pyrazole is sourced from PubChem (CID 140579501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).