4-(2-methylprop-2-enylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole

C8H9F3N2S — CID 54036224

IUPAC4-(2-methylprop-2-enylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESC=C(C)CSc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C8H9F3N2S/c1-5(2)4-14-6-3-12-13-7(6)8(9,10)11/h3H,1,4H2,2H3,(H,12,13)
InChIKeyLJDGXYUSZYXGNQ-UHFFFAOYSA-N
MW222.23 g/mol
LogP3.10
Rot. Bonds3

About 4-(2-methylprop-2-enylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole

4-(2-methylprop-2-enylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 54036224) has the molecular formula C8H9F3N2S and a molecular weight of 222.23 g/mol. Its IUPAC name is 4-(2-methylprop-2-enylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-(2-methylprop-2-enylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID54036224
Molecular FormulaC8H9F3N2S
Molecular Weight222.23 g/mol
Exact Mass222.04
IUPAC Name4-(2-methylprop-2-enylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESC=C(C)CSc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C8H9F3N2S/c1-5(2)4-14-6-3-12-13-7(6)8(9,10)11/h3H,1,4H2,2H3,(H,12,13)
InChIKeyLJDGXYUSZYXGNQ-UHFFFAOYSA-N
XLogP3.10
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-(2-methylprop-2-enylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole (CID 54036224) is 4-(2-methylprop-2-enylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-(2-methylprop-2-enylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-(2-methylprop-2-enylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole is C=C(C)CSc1cn[nH]c1C(F)(F)F.
What is the InChIKey of 4-(2-methylprop-2-enylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is LJDGXYUSZYXGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2S/c1-5(2)4-14-6-3-12-13-7(6)8(9,10)11/h3H,1,4H2,2H3,(H,12,13).
What are the key properties of 4-(2-methylprop-2-enylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole?
4-(2-methylprop-2-enylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 222.23 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 54036224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).