1-tert-butyl-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole

C12H13F3N2O — CID 71508183

IUPAC1-tert-butyl-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)n1nc(C(F)(F)F)cc1-c1ccco1
InChIInChI=1S/C12H13F3N2O/c1-11(2,3)17-8(9-5-4-6-18-9)7-10(16-17)12(13,14)15/h4-7H,1-3H3
InChIKeyHOPBXCCDBACYTD-UHFFFAOYSA-N
MW258.24 g/mol
LogP3.92
Rot. Bonds1

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

1-tert-butyl-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole (PubChem CID 71508183) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 1-tert-butyl-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-tert-butyl-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole
PubChem CID71508183
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name1-tert-butyl-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)n1nc(C(F)(F)F)cc1-c1ccco1
InChIInChI=1S/C12H13F3N2O/c1-11(2,3)17-8(9-5-4-6-18-9)7-10(16-17)12(13,14)15/h4-7H,1-3H3
InChIKeyHOPBXCCDBACYTD-UHFFFAOYSA-N
XLogP3.92
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-tert-butyl-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole (CID 71508183) is 1-tert-butyl-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-tert-butyl-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-tert-butyl-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole is CC(C)(C)n1nc(C(F)(F)F)cc1-c1ccco1.
What is the InChIKey of 1-tert-butyl-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole?
The InChIKey is HOPBXCCDBACYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-11(2,3)17-8(9-5-4-6-18-9)7-10(16-17)12(13,14)15/h4-7H,1-3H3.
What are the key properties of 1-tert-butyl-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole?
1-tert-butyl-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole has a molecular weight of 258.24 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 71508183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).