1-butan-2-yl-5-tert-butyl-3-(trifluoromethyl)pyrazole

C12H19F3N2 — CID 58157496

IUPAC1-butan-2-yl-5-tert-butyl-3-(trifluoromethyl)pyrazole
SMILESCCC(C)n1nc(C(F)(F)F)cc1C(C)(C)C
InChIInChI=1S/C12H19F3N2/c1-6-8(2)17-10(11(3,4)5)7-9(16-17)12(13,14)15/h7-8H,6H2,1-5H3
InChIKeyXWGSSSTZYUIOMA-UHFFFAOYSA-N
MW248.29 g/mol
LogP4.17
Rot. Bonds2

About 1-butan-2-yl-5-tert-butyl-3-(trifluoromethyl)pyrazole

1-butan-2-yl-5-tert-butyl-3-(trifluoromethyl)pyrazole (PubChem CID 58157496) has the molecular formula C12H19F3N2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-butan-2-yl-5-tert-butyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-butan-2-yl-5-tert-butyl-3-(trifluoromethyl)pyrazole
PubChem CID58157496
Molecular FormulaC12H19F3N2
Molecular Weight248.29 g/mol
Exact Mass248.15
IUPAC Name1-butan-2-yl-5-tert-butyl-3-(trifluoromethyl)pyrazole
SMILESCCC(C)n1nc(C(F)(F)F)cc1C(C)(C)C
InChIInChI=1S/C12H19F3N2/c1-6-8(2)17-10(11(3,4)5)7-9(16-17)12(13,14)15/h7-8H,6H2,1-5H3
InChIKeyXWGSSSTZYUIOMA-UHFFFAOYSA-N
XLogP4.17
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 ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Methyl-3,5-di-t-butylpyrazole
CID 145635
1-Methyl-5-t-butylpyrazole
CID 145634
3,5-Ditert-butyl-1-propan-2-ylpyrazole
CID 2742034
{2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1-methylethyl}amine
CID 19620826
2-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)ethan-1-amine
CID 71833007
Potassium (3-(tert-butyl)-1-methyl-1H-pyrazol-5-yl)trifluoroborate
CID 75175992
5-Butyl-1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(trifluoromethyl)pyrazole
CID 21724083
2-[(5-Tert-butyl-2-methylpyrazol-3-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 11381393
Piperidine, 4-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]-
CID 11608470
1-Ethyl-5-methyl-3-(trifluoromethyl)pyrazole
CID 14770651
1-Ethyl-3-methyl-5-(trifluoromethyl)pyrazole
CID 14770652
5-Methyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 14770657

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5-tert-butyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-butan-2-yl-5-tert-butyl-3-(trifluoromethyl)pyrazole (CID 58157496) is 1-butan-2-yl-5-tert-butyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-butan-2-yl-5-tert-butyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-butan-2-yl-5-tert-butyl-3-(trifluoromethyl)pyrazole is CCC(C)n1nc(C(F)(F)F)cc1C(C)(C)C.
What is the InChIKey of 1-butan-2-yl-5-tert-butyl-3-(trifluoromethyl)pyrazole?
The InChIKey is XWGSSSTZYUIOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2/c1-6-8(2)17-10(11(3,4)5)7-9(16-17)12(13,14)15/h7-8H,6H2,1-5H3.
What are the key properties of 1-butan-2-yl-5-tert-butyl-3-(trifluoromethyl)pyrazole?
1-butan-2-yl-5-tert-butyl-3-(trifluoromethyl)pyrazole has a molecular weight of 248.29 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-5-tert-butyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 58157496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).