4,5-ditert-butyl-1-(2,2,2-trifluoroethyl)pyrazole

C13H21F3N2 — CID 154613482

IUPAC4,5-ditert-butyl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCC(C)(C)c1cnn(CC(F)(F)F)c1C(C)(C)C
InChIInChI=1S/C13H21F3N2/c1-11(2,3)9-7-17-18(8-13(14,15)16)10(9)12(4,5)6/h7H,8H2,1-6H3
InChIKeyCQFYQVDHQKXNTC-UHFFFAOYSA-N
MW262.32 g/mol
LogP4.04
Rot. Bonds1

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

4,5-ditert-butyl-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 154613482) has the molecular formula C13H21F3N2 and a molecular weight of 262.32 g/mol. Its IUPAC name is 4,5-ditert-butyl-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name4,5-ditert-butyl-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID154613482
Molecular FormulaC13H21F3N2
Molecular Weight262.32 g/mol
Exact Mass262.17
IUPAC Name4,5-ditert-butyl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCC(C)(C)c1cnn(CC(F)(F)F)c1C(C)(C)C
InChIInChI=1S/C13H21F3N2/c1-11(2,3)9-7-17-18(8-13(14,15)16)10(9)12(4,5)6/h7H,8H2,1-6H3
InChIKeyCQFYQVDHQKXNTC-UHFFFAOYSA-N
XLogP4.04
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-tert-butyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 58157500
4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole;ethane
CID 169218060
1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 139674988
4-iodo-5-(propoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole
CID 122170984
5-(difluoromethyl)-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 170379612
5-chloro-4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole
CID 176763523
(1R)-1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine
CID 59544188
5-tert-butyl-1-methyl-4-(2,2,2-trifluoroethyl)pyrazole
CID 155787889
5-tert-butyl-1-ethyl-4-methylpyrazole
CID 59146019
1-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazole
CID 83414722
4-tert-butyl-5-chloro-1-(3-methoxypropyl)pyrazole
CID 118371019
4-tert-butyl-1-cyclohexyl-5-(trifluoromethyl)pyrazole
CID 58504365

Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 4,5-ditert-butyl-1-(2,2,2-trifluoroethyl)pyrazole (CID 154613482) is 4,5-ditert-butyl-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 4,5-ditert-butyl-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 4,5-ditert-butyl-1-(2,2,2-trifluoroethyl)pyrazole is CC(C)(C)c1cnn(CC(F)(F)F)c1C(C)(C)C.
What is the InChIKey of 4,5-ditert-butyl-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is CQFYQVDHQKXNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2/c1-11(2,3)9-7-17-18(8-13(14,15)16)10(9)12(4,5)6/h7H,8H2,1-6H3.
What are the key properties of 4,5-ditert-butyl-1-(2,2,2-trifluoroethyl)pyrazole?
4,5-ditert-butyl-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 262.32 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 154613482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).