3-[(E)-but-2-en-2-yl]-5-(trifluoromethyl)-1H-pyrazole

C8H9F3N2 — CID 89153649

IUPAC3-[(E)-but-2-en-2-yl]-5-(trifluoromethyl)-1H-pyrazole
SMILESC/C=C(\C)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C8H9F3N2/c1-3-5(2)6-4-7(13-12-6)8(9,10)11/h3-4H,1-2H3,(H,12,13)/b5-3+
InChIKeyAWFVNHGBAHHVBA-HWKANZROSA-N
MW190.17 g/mol
LogP2.85
Rot. Bonds1

About 3-[(E)-but-2-en-2-yl]-5-(trifluoromethyl)-1H-pyrazole

3-[(E)-but-2-en-2-yl]-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 89153649) has the molecular formula C8H9F3N2 and a molecular weight of 190.17 g/mol. Its IUPAC name is 3-[(E)-but-2-en-2-yl]-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-[(E)-but-2-en-2-yl]-5-(trifluoromethyl)-1H-pyrazole
PubChem CID89153649
Molecular FormulaC8H9F3N2
Molecular Weight190.17 g/mol
Exact Mass190.07
IUPAC Name3-[(E)-but-2-en-2-yl]-5-(trifluoromethyl)-1H-pyrazole
SMILESC/C=C(\C)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C8H9F3N2/c1-3-5(2)6-4-7(13-12-6)8(9,10)11/h3-4H,1-2H3,(H,12,13)/b5-3+
InChIKeyAWFVNHGBAHHVBA-HWKANZROSA-N
XLogP2.85
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.17
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-tert-Butyl-3-(trifluoromethyl)-1H-pyrazole
CID 600756
5-cyclopropyl-3-(difluoromethyl)-1H-pyrazole
CID 7147403
3,5-diethyl-1H-pyrazole
CID 4306367
3-(Heptafluoropropyl)-5-methyl-1H-pyrazole
CID 2774945
3-(Perfluoro-1-hexyl)-5-(methyl)pyrazole
CID 2776179
3-(Perfluoropentyl)-5-methylpyrazole
CID 2776343
3(5)-Methyl-5(3)-t-butylpyrazole
CID 145296
3-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1H-pyrazole
CID 5346430
5-ethyl-3-(trifluoromethyl)-1H-pyrazole
CID 23006209
Bis(1,1,2,2 tetrafluoro ethyl)pyrazole
CID 12640722
3-Methyl-5-(1,1,2,2-tetra-fluoroethyl)pyrazole
CID 15310731
3-(Pentafluoroethyl)-5-methyl-1H-pyrazole
CID 91600534

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-en-2-yl]-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 3-[(E)-but-2-en-2-yl]-5-(trifluoromethyl)-1H-pyrazole (CID 89153649) is 3-[(E)-but-2-en-2-yl]-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 3-[(E)-but-2-en-2-yl]-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 3-[(E)-but-2-en-2-yl]-5-(trifluoromethyl)-1H-pyrazole is C/C=C(\C)c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of 3-[(E)-but-2-en-2-yl]-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is AWFVNHGBAHHVBA-HWKANZROSA-N. The full InChI is InChI=1S/C8H9F3N2/c1-3-5(2)6-4-7(13-12-6)8(9,10)11/h3-4H,1-2H3,(H,12,13)/b5-3+.
What are the key properties of 3-[(E)-but-2-en-2-yl]-5-(trifluoromethyl)-1H-pyrazole?
3-[(E)-but-2-en-2-yl]-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 190.17 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-en-2-yl]-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 89153649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).