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

C9H11F5N2O — CID 11608577

IUPAC1-tert-butyl-5-(difluoromethoxy)-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)n1nc(C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C9H11F5N2O/c1-8(2,3)16-6(17-7(10)11)4-5(15-16)9(12,13)14/h4,7H,1-3H3
InChIKeyOFGIRHRABVDXSS-UHFFFAOYSA-N
MW258.19 g/mol
LogP3.26
Rot. Bonds2

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

1-tert-butyl-5-(difluoromethoxy)-3-(trifluoromethyl)pyrazole (PubChem CID 11608577) has the molecular formula C9H11F5N2O and a molecular weight of 258.19 g/mol. Its IUPAC name is 1-tert-butyl-5-(difluoromethoxy)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-tert-butyl-5-(difluoromethoxy)-3-(trifluoromethyl)pyrazole
PubChem CID11608577
Molecular FormulaC9H11F5N2O
Molecular Weight258.19 g/mol
Exact Mass258.08
IUPAC Name1-tert-butyl-5-(difluoromethoxy)-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)n1nc(C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C9H11F5N2O/c1-8(2,3)16-6(17-7(10)11)4-5(15-16)9(12,13)14/h4,7H,1-3H3
InChIKeyOFGIRHRABVDXSS-UHFFFAOYSA-N
XLogP3.26
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 53.26
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-(difluoromethoxy)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-tert-butyl-5-(difluoromethoxy)-3-(trifluoromethyl)pyrazole (CID 11608577) is 1-tert-butyl-5-(difluoromethoxy)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-tert-butyl-5-(difluoromethoxy)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-tert-butyl-5-(difluoromethoxy)-3-(trifluoromethyl)pyrazole is CC(C)(C)n1nc(C(F)(F)F)cc1OC(F)F.
What is the InChIKey of 1-tert-butyl-5-(difluoromethoxy)-3-(trifluoromethyl)pyrazole?
The InChIKey is OFGIRHRABVDXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F5N2O/c1-8(2,3)16-6(17-7(10)11)4-5(15-16)9(12,13)14/h4,7H,1-3H3.
What are the key properties of 1-tert-butyl-5-(difluoromethoxy)-3-(trifluoromethyl)pyrazole?
1-tert-butyl-5-(difluoromethoxy)-3-(trifluoromethyl)pyrazole has a molecular weight of 258.19 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(difluoromethoxy)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 11608577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).