3-phenyl-1-(trifluoromethyl)-5H-isothiochromeno[4,3-d]pyrazole

C17H11F3N2S — CID 168859840

IUPAC3-phenyl-1-(trifluoromethyl)-5H-isothiochromeno[4,3-d]pyrazole
SMILESFC(F)(F)c1nn(-c2ccccc2)c2c1-c1ccccc1CS2
InChIInChI=1S/C17H11F3N2S/c18-17(19,20)15-14-13-9-5-4-6-11(13)10-23-16(14)22(21-15)12-7-2-1-3-8-12/h1-9H,10H2
InChIKeyYGWYYIJUUOSEBR-UHFFFAOYSA-N
MW332.35 g/mol
LogP5.16
Rot. Bonds1

About 3-phenyl-1-(trifluoromethyl)-5H-isothiochromeno[4,3-d]pyrazole

3-phenyl-1-(trifluoromethyl)-5H-isothiochromeno[4,3-d]pyrazole (PubChem CID 168859840) has the molecular formula C17H11F3N2S and a molecular weight of 332.35 g/mol. Its IUPAC name is 3-phenyl-1-(trifluoromethyl)-5H-isothiochromeno[4,3-d]pyrazole.

Molecular Properties

Compound Name3-phenyl-1-(trifluoromethyl)-5H-isothiochromeno[4,3-d]pyrazole
PubChem CID168859840
Molecular FormulaC17H11F3N2S
Molecular Weight332.35 g/mol
Exact Mass332.06
IUPAC Name3-phenyl-1-(trifluoromethyl)-5H-isothiochromeno[4,3-d]pyrazole
SMILESFC(F)(F)c1nn(-c2ccccc2)c2c1-c1ccccc1CS2
InChIInChI=1S/C17H11F3N2S/c18-17(19,20)15-14-13-9-5-4-6-11(13)10-23-16(14)22(21-15)12-7-2-1-3-8-12/h1-9H,10H2
InChIKeyYGWYYIJUUOSEBR-UHFFFAOYSA-N
XLogP5.16
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.35
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-(trifluoromethyl)-5H-isothiochromeno[4,3-d]pyrazole?
The IUPAC name of 3-phenyl-1-(trifluoromethyl)-5H-isothiochromeno[4,3-d]pyrazole (CID 168859840) is 3-phenyl-1-(trifluoromethyl)-5H-isothiochromeno[4,3-d]pyrazole.
What is the SMILES notation for 3-phenyl-1-(trifluoromethyl)-5H-isothiochromeno[4,3-d]pyrazole?
The canonical SMILES for 3-phenyl-1-(trifluoromethyl)-5H-isothiochromeno[4,3-d]pyrazole is FC(F)(F)c1nn(-c2ccccc2)c2c1-c1ccccc1CS2.
What is the InChIKey of 3-phenyl-1-(trifluoromethyl)-5H-isothiochromeno[4,3-d]pyrazole?
The InChIKey is YGWYYIJUUOSEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2S/c18-17(19,20)15-14-13-9-5-4-6-11(13)10-23-16(14)22(21-15)12-7-2-1-3-8-12/h1-9H,10H2.
What are the key properties of 3-phenyl-1-(trifluoromethyl)-5H-isothiochromeno[4,3-d]pyrazole?
3-phenyl-1-(trifluoromethyl)-5H-isothiochromeno[4,3-d]pyrazole has a molecular weight of 332.35 g/mol, XLogP of 5.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(trifluoromethyl)-5H-isothiochromeno[4,3-d]pyrazole is sourced from PubChem (CID 168859840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).