1-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile

C5H2F3N3OS — CID 67450803

IUPAC1-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
SMILESN#Cc1ccn(S(=O)C(F)(F)F)n1
InChIInChI=1S/C5H2F3N3OS/c6-5(7,8)13(12)11-2-1-4(3-9)10-11/h1-2H
InChIKeyFSOSASZVRFABOM-UHFFFAOYSA-N
MW209.15 g/mol
LogP0.79
Rot. Bonds1

About 1-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile

1-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile (PubChem CID 67450803) has the molecular formula C5H2F3N3OS and a molecular weight of 209.15 g/mol. Its IUPAC name is 1-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
PubChem CID67450803
Molecular FormulaC5H2F3N3OS
Molecular Weight209.15 g/mol
Exact Mass208.99
IUPAC Name1-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
SMILESN#Cc1ccn(S(=O)C(F)(F)F)n1
InChIInChI=1S/C5H2F3N3OS/c6-5(7,8)13(12)11-2-1-4(3-9)10-11/h1-2H
InChIKeyFSOSASZVRFABOM-UHFFFAOYSA-N
XLogP0.79
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.15
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?
The IUPAC name of 1-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile (CID 67450803) is 1-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 1-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?
The canonical SMILES for 1-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile is N#Cc1ccn(S(=O)C(F)(F)F)n1.
What is the InChIKey of 1-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?
The InChIKey is FSOSASZVRFABOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F3N3OS/c6-5(7,8)13(12)11-2-1-4(3-9)10-11/h1-2H.
What are the key properties of 1-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?
1-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile has a molecular weight of 209.15 g/mol, XLogP of 0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 67450803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).