3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole

C8H11F3N2 — CID 600756

IUPAC3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole
SMILESCC(C)(C)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C8H11F3N2/c1-7(2,3)5-4-6(13-12-5)8(9,10)11/h4H,1-3H3,(H,12,13)
InChIKeyYIEPWAOKLZRBEL-UHFFFAOYSA-N
MW192.18 g/mol
LogP2.73
Rot. Bonds

About 3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole

3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 600756) has the molecular formula C8H11F3N2 and a molecular weight of 192.18 g/mol. Its IUPAC name is 3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole
PubChem CID600756
Molecular FormulaC8H11F3N2
Molecular Weight192.18 g/mol
Exact Mass192.09
IUPAC Name3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole
SMILESCC(C)(C)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C8H11F3N2/c1-7(2,3)5-4-6(13-12-5)8(9,10)11/h4H,1-3H3,(H,12,13)
InChIKeyYIEPWAOKLZRBEL-UHFFFAOYSA-N
XLogP2.73
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole (CID 600756) is 3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole is CC(C)(C)c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of 3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is YIEPWAOKLZRBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2/c1-7(2,3)5-4-6(13-12-5)8(9,10)11/h4H,1-3H3,(H,12,13).
What are the key properties of 3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole?
3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 192.18 g/mol, XLogP of 2.73, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 600756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).