4-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole

C8H11F3N2S — CID 67797012

IUPAC4-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCC(C)CSc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C8H11F3N2S/c1-5(2)4-14-6-3-12-13-7(6)8(9,10)11/h3,5H,4H2,1-2H3,(H,12,13)
InChIKeyJWMNOYGOMKMWRZ-UHFFFAOYSA-N
MW224.25 g/mol
LogP3.18
Rot. Bonds3

About 4-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole

4-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 67797012) has the molecular formula C8H11F3N2S and a molecular weight of 224.25 g/mol. Its IUPAC name is 4-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID67797012
Molecular FormulaC8H11F3N2S
Molecular Weight224.25 g/mol
Exact Mass224.06
IUPAC Name4-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCC(C)CSc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C8H11F3N2S/c1-5(2)4-14-6-3-12-13-7(6)8(9,10)11/h3,5H,4H2,1-2H3,(H,12,13)
InChIKeyJWMNOYGOMKMWRZ-UHFFFAOYSA-N
XLogP3.18
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole (CID 67797012) is 4-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole is CC(C)CSc1cn[nH]c1C(F)(F)F.
What is the InChIKey of 4-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is JWMNOYGOMKMWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2S/c1-5(2)4-14-6-3-12-13-7(6)8(9,10)11/h3,5H,4H2,1-2H3,(H,12,13).
What are the key properties of 4-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole?
4-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 224.25 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 67797012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).