1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyloxy)pyrazole

C6H4F6N2OS — CID 148955124

IUPAC1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyloxy)pyrazole
SMILESCn1nc(C(F)(F)F)cc1OSC(F)(F)F
InChIInChI=1S/C6H4F6N2OS/c1-14-4(15-16-6(10,11)12)2-3(13-14)5(7,8)9/h2H,1H3
InChIKeyPQRUSWKHOCQZJD-UHFFFAOYSA-N
MW266.17 g/mol
LogP2.99
Rot. Bonds2

About 1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyloxy)pyrazole

1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyloxy)pyrazole (PubChem CID 148955124) has the molecular formula C6H4F6N2OS and a molecular weight of 266.17 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyloxy)pyrazole.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyloxy)pyrazole
PubChem CID148955124
Molecular FormulaC6H4F6N2OS
Molecular Weight266.17 g/mol
Exact Mass265.99
IUPAC Name1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyloxy)pyrazole
SMILESCn1nc(C(F)(F)F)cc1OSC(F)(F)F
InChIInChI=1S/C6H4F6N2OS/c1-14-4(15-16-6(10,11)12)2-3(13-14)5(7,8)9/h2H,1H3
InChIKeyPQRUSWKHOCQZJD-UHFFFAOYSA-N
XLogP2.99
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.17
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyloxy)pyrazole?
The IUPAC name of 1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyloxy)pyrazole (CID 148955124) is 1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyloxy)pyrazole.
What is the SMILES notation for 1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyloxy)pyrazole?
The canonical SMILES for 1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyloxy)pyrazole is Cn1nc(C(F)(F)F)cc1OSC(F)(F)F.
What is the InChIKey of 1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyloxy)pyrazole?
The InChIKey is PQRUSWKHOCQZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F6N2OS/c1-14-4(15-16-6(10,11)12)2-3(13-14)5(7,8)9/h2H,1H3.
What are the key properties of 1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyloxy)pyrazole?
1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyloxy)pyrazole has a molecular weight of 266.17 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfanyloxy)pyrazole is sourced from PubChem (CID 148955124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).