4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbonitrile

C5H2F3N3S — CID 141024144

IUPAC4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbonitrile
SMILESN#Cc1[nH]ncc1SC(F)(F)F
InChIInChI=1S/C5H2F3N3S/c6-5(7,8)12-4-2-10-11-3(4)1-9/h2H,(H,10,11)
InChIKeyLXEMNYJHTOKQEO-UHFFFAOYSA-N
MW193.15 g/mol
LogP1.89
Rot. Bonds1

About 4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbonitrile

4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbonitrile (PubChem CID 141024144) has the molecular formula C5H2F3N3S and a molecular weight of 193.15 g/mol. Its IUPAC name is 4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbonitrile.

Molecular Properties

Compound Name4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbonitrile
PubChem CID141024144
Molecular FormulaC5H2F3N3S
Molecular Weight193.15 g/mol
Exact Mass192.99
IUPAC Name4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbonitrile
SMILESN#Cc1[nH]ncc1SC(F)(F)F
InChIInChI=1S/C5H2F3N3S/c6-5(7,8)12-4-2-10-11-3(4)1-9/h2H,(H,10,11)
InChIKeyLXEMNYJHTOKQEO-UHFFFAOYSA-N
XLogP1.89
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.15
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbonitrile?
The IUPAC name of 4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbonitrile (CID 141024144) is 4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbonitrile.
What is the SMILES notation for 4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbonitrile?
The canonical SMILES for 4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbonitrile is N#Cc1[nH]ncc1SC(F)(F)F.
What is the InChIKey of 4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbonitrile?
The InChIKey is LXEMNYJHTOKQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F3N3S/c6-5(7,8)12-4-2-10-11-3(4)1-9/h2H,(H,10,11).
What are the key properties of 4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbonitrile?
4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbonitrile has a molecular weight of 193.15 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfanyl)-1H-pyrazole-5-carbonitrile is sourced from PubChem (CID 141024144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).