tert-butyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate

C15H15F3N2O2 — CID 59756326

IUPACtert-butyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-n2cccn2)cc1C(F)(F)F
InChIInChI=1S/C15H15F3N2O2/c1-14(2,3)22-13(21)11-6-5-10(20-8-4-7-19-20)9-12(11)15(16,17)18/h4-9H,1-3H3
InChIKeyZOUWBMHDPXGINI-UHFFFAOYSA-N
MW312.29 g/mol
LogP3.85
Rot. Bonds2

About tert-butyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate

tert-butyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate (PubChem CID 59756326) has the molecular formula C15H15F3N2O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is tert-butyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate
PubChem CID59756326
Molecular FormulaC15H15F3N2O2
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Nametert-butyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-n2cccn2)cc1C(F)(F)F
InChIInChI=1S/C15H15F3N2O2/c1-14(2,3)22-13(21)11-6-5-10(20-8-4-7-19-20)9-12(11)15(16,17)18/h4-9H,1-3H3
InChIKeyZOUWBMHDPXGINI-UHFFFAOYSA-N
XLogP3.85
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate?
The IUPAC name of tert-butyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate (CID 59756326) is tert-butyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate.
What is the SMILES notation for tert-butyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate?
The canonical SMILES for tert-butyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate is CC(C)(C)OC(=O)c1ccc(-n2cccn2)cc1C(F)(F)F.
What is the InChIKey of tert-butyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate?
The InChIKey is ZOUWBMHDPXGINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2/c1-14(2,3)22-13(21)11-6-5-10(20-8-4-7-19-20)9-12(11)15(16,17)18/h4-9H,1-3H3.
What are the key properties of tert-butyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate?
tert-butyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate has a molecular weight of 312.29 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-pyrazol-1-yl-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 59756326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).