1-propyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole

C9H13F3N2OS — CID 116804852

IUPAC1-propyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole
SMILESCCCn1cc(OCCSC(F)(F)F)cn1
InChIInChI=1S/C9H13F3N2OS/c1-2-3-14-7-8(6-13-14)15-4-5-16-9(10,11)12/h6-7H,2-5H2,1H3
InChIKeyPULYKLYJCGNHQE-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.92
Rot. Bonds6

About 1-propyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole

1-propyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole (PubChem CID 116804852) has the molecular formula C9H13F3N2OS and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-propyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole.

Molecular Properties

Compound Name1-propyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole
PubChem CID116804852
Molecular FormulaC9H13F3N2OS
Molecular Weight254.28 g/mol
Exact Mass254.07
IUPAC Name1-propyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole
SMILESCCCn1cc(OCCSC(F)(F)F)cn1
InChIInChI=1S/C9H13F3N2OS/c1-2-3-14-7-8(6-13-14)15-4-5-16-9(10,11)12/h6-7H,2-5H2,1H3
InChIKeyPULYKLYJCGNHQE-UHFFFAOYSA-N
XLogP2.92
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-propyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole?
The IUPAC name of 1-propyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole (CID 116804852) is 1-propyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole.
What is the SMILES notation for 1-propyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole?
The canonical SMILES for 1-propyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole is CCCn1cc(OCCSC(F)(F)F)cn1.
What is the InChIKey of 1-propyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole?
The InChIKey is PULYKLYJCGNHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2OS/c1-2-3-14-7-8(6-13-14)15-4-5-16-9(10,11)12/h6-7H,2-5H2,1H3.
What are the key properties of 1-propyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole?
1-propyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole has a molecular weight of 254.28 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole is sourced from PubChem (CID 116804852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).