[5-(1,1-difluoropropyl)-1-methylpyrazol-3-yl] thiocyanate

C8H9F2N3S — CID 164560223

IUPAC[5-(1,1-difluoropropyl)-1-methylpyrazol-3-yl] thiocyanate
SMILESCCC(F)(F)c1cc(SC#N)nn1C
InChIInChI=1S/C8H9F2N3S/c1-3-8(9,10)6-4-7(14-5-11)12-13(6)2/h4H,3H2,1-2H3
InChIKeyLZNHCBWFOOCESE-UHFFFAOYSA-N
MW217.24 g/mol
LogP2.50
Rot. Bonds3

About [5-(1,1-difluoropropyl)-1-methylpyrazol-3-yl] thiocyanate

[5-(1,1-difluoropropyl)-1-methylpyrazol-3-yl] thiocyanate (PubChem CID 164560223) has the molecular formula C8H9F2N3S and a molecular weight of 217.24 g/mol. Its IUPAC name is [5-(1,1-difluoropropyl)-1-methylpyrazol-3-yl] thiocyanate.

Molecular Properties

Compound Name[5-(1,1-difluoropropyl)-1-methylpyrazol-3-yl] thiocyanate
PubChem CID164560223
Molecular FormulaC8H9F2N3S
Molecular Weight217.24 g/mol
Exact Mass217.05
IUPAC Name[5-(1,1-difluoropropyl)-1-methylpyrazol-3-yl] thiocyanate
SMILESCCC(F)(F)c1cc(SC#N)nn1C
InChIInChI=1S/C8H9F2N3S/c1-3-8(9,10)6-4-7(14-5-11)12-13(6)2/h4H,3H2,1-2H3
InChIKeyLZNHCBWFOOCESE-UHFFFAOYSA-N
XLogP2.50
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

5-(4,4-Difluorobut-3-enylsulfanyl)-1,3-dimethylpyrazole
CID 21850411
1-Methyl-5-methylthio-3-(trifluoromethyl)pyrazole
CID 59356384
1-Butyl-5-methylthio-3-(trifluoromethyl)pyrazole
CID 59356407
1-Methyl-5-propyl-3-(trifluoromethyl)pyrazole
CID 116861938
5-Tert-butyl-3-(difluoromethylsulfonyl)-1-methylpyrazole
CID 118445006
3-(Difluoromethylsulfonyl)-5-ethyl-1-methylpyrazole
CID 118464148
1,5-Dimethyl-3-(trifluoromethylsulfanyl)pyrazole
CID 118466350
3-Methylsulfanyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole
CID 122480622
3-(Difluoromethylsulfanyl)-1-methyl-5-(2-methylbutan-2-yl)pyrazole
CID 129092914
3-(Difluoromethylsulfanyl)-1-methyl-5-(2-methylhexan-2-yl)pyrazole
CID 134214038
1-[1-Methyl-5-(trifluoromethyl)pyrazol-3-yl]ethanethiol
CID 134259767
1-Methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole
CID 141140302

Frequently Asked Questions

What is the IUPAC name of [5-(1,1-difluoropropyl)-1-methylpyrazol-3-yl] thiocyanate?
The IUPAC name of [5-(1,1-difluoropropyl)-1-methylpyrazol-3-yl] thiocyanate (CID 164560223) is [5-(1,1-difluoropropyl)-1-methylpyrazol-3-yl] thiocyanate.
What is the SMILES notation for [5-(1,1-difluoropropyl)-1-methylpyrazol-3-yl] thiocyanate?
The canonical SMILES for [5-(1,1-difluoropropyl)-1-methylpyrazol-3-yl] thiocyanate is CCC(F)(F)c1cc(SC#N)nn1C.
What is the InChIKey of [5-(1,1-difluoropropyl)-1-methylpyrazol-3-yl] thiocyanate?
The InChIKey is LZNHCBWFOOCESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3S/c1-3-8(9,10)6-4-7(14-5-11)12-13(6)2/h4H,3H2,1-2H3.
What are the key properties of [5-(1,1-difluoropropyl)-1-methylpyrazol-3-yl] thiocyanate?
[5-(1,1-difluoropropyl)-1-methylpyrazol-3-yl] thiocyanate has a molecular weight of 217.24 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,1-difluoropropyl)-1-methylpyrazol-3-yl] thiocyanate is sourced from PubChem (CID 164560223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).