3-tert-butyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole

C12H19F3N2 — CID 59766639

IUPAC3-tert-butyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCC(C)c1cc(C(C)(C)C)nn1CC(F)(F)F
InChIInChI=1S/C12H19F3N2/c1-8(2)9-6-10(11(3,4)5)16-17(9)7-12(13,14)15/h6,8H,7H2,1-5H3
InChIKeyAAEOYYHPROEDPW-UHFFFAOYSA-N
MW248.29 g/mol
LogP3.87
Rot. Bonds2

About 3-tert-butyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole

3-tert-butyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 59766639) has the molecular formula C12H19F3N2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-tert-butyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name3-tert-butyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID59766639
Molecular FormulaC12H19F3N2
Molecular Weight248.29 g/mol
Exact Mass248.15
IUPAC Name3-tert-butyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCC(C)c1cc(C(C)(C)C)nn1CC(F)(F)F
InChIInChI=1S/C12H19F3N2/c1-8(2)9-6-10(11(3,4)5)16-17(9)7-12(13,14)15/h6,8H,7H2,1-5H3
InChIKeyAAEOYYHPROEDPW-UHFFFAOYSA-N
XLogP3.87
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 3-tert-butyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole (CID 59766639) is 3-tert-butyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 3-tert-butyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 3-tert-butyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole is CC(C)c1cc(C(C)(C)C)nn1CC(F)(F)F.
What is the InChIKey of 3-tert-butyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is AAEOYYHPROEDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2/c1-8(2)9-6-10(11(3,4)5)16-17(9)7-12(13,14)15/h6,8H,7H2,1-5H3.
What are the key properties of 3-tert-butyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole?
3-tert-butyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 248.29 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 59766639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).