1-(3-ethylsulfanylpropyl)-3-(trifluoromethyl)pyrazole

C9H13F3N2S — CID 115650982

IUPAC1-(3-ethylsulfanylpropyl)-3-(trifluoromethyl)pyrazole
SMILESCCSCCCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H13F3N2S/c1-2-15-7-3-5-14-6-4-8(13-14)9(10,11)12/h4,6H,2-3,5,7H2,1H3
InChIKeyOZWJIRPBYJRLQR-UHFFFAOYSA-N
MW238.28 g/mol
LogP3.05
Rot. Bonds5

About 1-(3-ethylsulfanylpropyl)-3-(trifluoromethyl)pyrazole

1-(3-ethylsulfanylpropyl)-3-(trifluoromethyl)pyrazole (PubChem CID 115650982) has the molecular formula C9H13F3N2S and a molecular weight of 238.28 g/mol. Its IUPAC name is 1-(3-ethylsulfanylpropyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(3-ethylsulfanylpropyl)-3-(trifluoromethyl)pyrazole
PubChem CID115650982
Molecular FormulaC9H13F3N2S
Molecular Weight238.28 g/mol
Exact Mass238.08
IUPAC Name1-(3-ethylsulfanylpropyl)-3-(trifluoromethyl)pyrazole
SMILESCCSCCCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H13F3N2S/c1-2-15-7-3-5-14-6-4-8(13-14)9(10,11)12/h4,6H,2-3,5,7H2,1H3
InChIKeyOZWJIRPBYJRLQR-UHFFFAOYSA-N
XLogP3.05
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfanylpropyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(3-ethylsulfanylpropyl)-3-(trifluoromethyl)pyrazole (CID 115650982) is 1-(3-ethylsulfanylpropyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(3-ethylsulfanylpropyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(3-ethylsulfanylpropyl)-3-(trifluoromethyl)pyrazole is CCSCCCn1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-(3-ethylsulfanylpropyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is OZWJIRPBYJRLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2S/c1-2-15-7-3-5-14-6-4-8(13-14)9(10,11)12/h4,6H,2-3,5,7H2,1H3.
What are the key properties of 1-(3-ethylsulfanylpropyl)-3-(trifluoromethyl)pyrazole?
1-(3-ethylsulfanylpropyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 238.28 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfanylpropyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 115650982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).