1-tert-butyl-5-fluoro-4-methoxy-3-(trifluoromethyl)pyrazole

C9H12F4N2O — CID 146379021

IUPAC1-tert-butyl-5-fluoro-4-methoxy-3-(trifluoromethyl)pyrazole
SMILESCOc1c(C(F)(F)F)nn(C(C)(C)C)c1F
InChIInChI=1S/C9H12F4N2O/c1-8(2,3)15-7(10)5(16-4)6(14-15)9(11,12)13/h1-4H3
InChIKeyORJCLSGTFOYDIB-UHFFFAOYSA-N
MW240.20 g/mol
LogP2.80
Rot. Bonds1

About 1-tert-butyl-5-fluoro-4-methoxy-3-(trifluoromethyl)pyrazole

1-tert-butyl-5-fluoro-4-methoxy-3-(trifluoromethyl)pyrazole (PubChem CID 146379021) has the molecular formula C9H12F4N2O and a molecular weight of 240.20 g/mol. Its IUPAC name is 1-tert-butyl-5-fluoro-4-methoxy-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-tert-butyl-5-fluoro-4-methoxy-3-(trifluoromethyl)pyrazole
PubChem CID146379021
Molecular FormulaC9H12F4N2O
Molecular Weight240.20 g/mol
Exact Mass240.09
IUPAC Name1-tert-butyl-5-fluoro-4-methoxy-3-(trifluoromethyl)pyrazole
SMILESCOc1c(C(F)(F)F)nn(C(C)(C)C)c1F
InChIInChI=1S/C9H12F4N2O/c1-8(2,3)15-7(10)5(16-4)6(14-15)9(11,12)13/h1-4H3
InChIKeyORJCLSGTFOYDIB-UHFFFAOYSA-N
XLogP2.80
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.20
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-4,5-difluoro-3-methoxypyrazole
CID 146378578
1-tert-butyl-3-fluoro-4,5-dimethoxypyrazole
CID 146377153
1-tert-butyl-5-(difluoromethyl)-4-fluoro-3-(trifluoromethyl)pyrazole
CID 153449688
1-tert-butyl-4-methyl-3,5-bis(trifluoromethyl)pyrazole
CID 146379193
1-tert-butyl-3,5-dimethoxy-4-(trifluoromethyl)pyrazole
CID 146379044
1-tert-butyl-5-methoxy-3-methyl-4-(trifluoromethyl)pyrazole
CID 146379055
1-tert-butyl-3,4-dimethoxy-5-methylpyrazole
CID 146378620
1-tert-butyl-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine
CID 141285084
1-tert-butyl-3-iodo-5-methoxy-4-(trifluoromethyl)pyrazole
CID 146379047
1-tert-butyl-5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)pyrazole
CID 153449625
1-tert-butyl-3-iodo-4-methoxy-5-methylpyrazole
CID 146378827
3-bromo-1-tert-butyl-5-fluoro-4-methylpyrazole
CID 153449713

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-fluoro-4-methoxy-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-tert-butyl-5-fluoro-4-methoxy-3-(trifluoromethyl)pyrazole (CID 146379021) is 1-tert-butyl-5-fluoro-4-methoxy-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-tert-butyl-5-fluoro-4-methoxy-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-tert-butyl-5-fluoro-4-methoxy-3-(trifluoromethyl)pyrazole is COc1c(C(F)(F)F)nn(C(C)(C)C)c1F.
What is the InChIKey of 1-tert-butyl-5-fluoro-4-methoxy-3-(trifluoromethyl)pyrazole?
The InChIKey is ORJCLSGTFOYDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F4N2O/c1-8(2,3)15-7(10)5(16-4)6(14-15)9(11,12)13/h1-4H3.
What are the key properties of 1-tert-butyl-5-fluoro-4-methoxy-3-(trifluoromethyl)pyrazole?
1-tert-butyl-5-fluoro-4-methoxy-3-(trifluoromethyl)pyrazole has a molecular weight of 240.20 g/mol, XLogP of 2.80, 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-fluoro-4-methoxy-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 146379021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).