4-tert-butyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole

C10H15F3N2 — CID 58157500

IUPAC4-tert-butyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCc1c(C(C)(C)C)cnn1CC(F)(F)F
InChIInChI=1S/C10H15F3N2/c1-7-8(9(2,3)4)5-14-15(7)6-10(11,12)13/h5H,6H2,1-4H3
InChIKeySDDHEHSPMAOLMV-UHFFFAOYSA-N
MW220.24 g/mol
LogP3.05
Rot. Bonds1

About 4-tert-butyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole

4-tert-butyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 58157500) has the molecular formula C10H15F3N2 and a molecular weight of 220.24 g/mol. Its IUPAC name is 4-tert-butyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name4-tert-butyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID58157500
Molecular FormulaC10H15F3N2
Molecular Weight220.24 g/mol
Exact Mass220.12
IUPAC Name4-tert-butyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCc1c(C(C)(C)C)cnn1CC(F)(F)F
InChIInChI=1S/C10H15F3N2/c1-7-8(9(2,3)4)5-14-15(7)6-10(11,12)13/h5H,6H2,1-4H3
InChIKeySDDHEHSPMAOLMV-UHFFFAOYSA-N
XLogP3.05
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 4-tert-butyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole (CID 58157500) is 4-tert-butyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 4-tert-butyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 4-tert-butyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole is Cc1c(C(C)(C)C)cnn1CC(F)(F)F.
What is the InChIKey of 4-tert-butyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is SDDHEHSPMAOLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2/c1-7-8(9(2,3)4)5-14-15(7)6-10(11,12)13/h5H,6H2,1-4H3.
What are the key properties of 4-tert-butyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole?
4-tert-butyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 220.24 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 58157500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).