dimethyl-oxo-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]imino-λ6-sulfane

C13H14F3N3OS — CID 154866805

IUPACdimethyl-oxo-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]imino-λ6-sulfane
SMILESCS(C)(=O)=Nc1cnn(Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C13H14F3N3OS/c1-21(2,20)18-12-7-17-19(9-12)8-10-3-5-11(6-4-10)13(14,15)16/h3-7,9H,8H2,1-2H3
InChIKeyPMHZWJPVJMDBGO-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.31
Rot. Bonds3

About dimethyl-oxo-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]imino-λ6-sulfane

dimethyl-oxo-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]imino-λ6-sulfane (PubChem CID 154866805) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is dimethyl-oxo-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]imino-λ6-sulfane.

Molecular Properties

Compound Namedimethyl-oxo-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]imino-λ6-sulfane
PubChem CID154866805
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Namedimethyl-oxo-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]imino-λ6-sulfane
SMILESCS(C)(=O)=Nc1cnn(Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C13H14F3N3OS/c1-21(2,20)18-12-7-17-19(9-12)8-10-3-5-11(6-4-10)13(14,15)16/h3-7,9H,8H2,1-2H3
InChIKeyPMHZWJPVJMDBGO-UHFFFAOYSA-N
XLogP3.31
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl-oxo-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]imino-λ6-sulfane?
The IUPAC name of dimethyl-oxo-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]imino-λ6-sulfane (CID 154866805) is dimethyl-oxo-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]imino-λ6-sulfane.
What is the SMILES notation for dimethyl-oxo-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]imino-λ6-sulfane?
The canonical SMILES for dimethyl-oxo-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]imino-λ6-sulfane is CS(C)(=O)=Nc1cnn(Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of dimethyl-oxo-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]imino-λ6-sulfane?
The InChIKey is PMHZWJPVJMDBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-21(2,20)18-12-7-17-19(9-12)8-10-3-5-11(6-4-10)13(14,15)16/h3-7,9H,8H2,1-2H3.
What are the key properties of dimethyl-oxo-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]imino-λ6-sulfane?
dimethyl-oxo-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]imino-λ6-sulfane has a molecular weight of 317.34 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-oxo-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]imino-λ6-sulfane is sourced from PubChem (CID 154866805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).