4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole

C9H13F3N2 — CID 59623701

IUPAC4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCC(C)(C)c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C9H13F3N2/c1-8(2,3)7-4-13-14(5-7)6-9(10,11)12/h4-5H,6H2,1-3H3
InChIKeyHTCWKHRAOAATDK-UHFFFAOYSA-N
MW206.21 g/mol
LogP2.74
Rot. Bonds1

About 4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole

4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 59623701) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID59623701
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCC(C)(C)c1cnn(CC(F)(F)F)c1
InChIInChI=1S/C9H13F3N2/c1-8(2,3)7-4-13-14(5-7)6-9(10,11)12/h4-5H,6H2,1-3H3
InChIKeyHTCWKHRAOAATDK-UHFFFAOYSA-N
XLogP2.74
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole (CID 59623701) is 4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole is CC(C)(C)c1cnn(CC(F)(F)F)c1.
What is the InChIKey of 4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is HTCWKHRAOAATDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c1-8(2,3)7-4-13-14(5-7)6-9(10,11)12/h4-5H,6H2,1-3H3.
What are the key properties of 4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole?
4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 206.21 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 59623701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).