1,5-diphenyl-3,4-bis(trifluoromethylsulfanyl)pyrazole

C17H10F6N2S2 — CID 14149020

IUPAC1,5-diphenyl-3,4-bis(trifluoromethylsulfanyl)pyrazole
SMILESFC(F)(F)Sc1nn(-c2ccccc2)c(-c2ccccc2)c1SC(F)(F)F
InChIInChI=1S/C17H10F6N2S2/c18-16(19,20)26-14-13(11-7-3-1-4-8-11)25(12-9-5-2-6-10-12)24-15(14)27-17(21,22)23/h1-10H
InChIKeyQYTXJCIMFMMABY-UHFFFAOYSA-N
MW420.40 g/mol
LogP6.76
Rot. Bonds4

About 1,5-diphenyl-3,4-bis(trifluoromethylsulfanyl)pyrazole

1,5-diphenyl-3,4-bis(trifluoromethylsulfanyl)pyrazole (PubChem CID 14149020) has the molecular formula C17H10F6N2S2 and a molecular weight of 420.40 g/mol. Its IUPAC name is 1,5-diphenyl-3,4-bis(trifluoromethylsulfanyl)pyrazole.

Molecular Properties

Compound Name1,5-diphenyl-3,4-bis(trifluoromethylsulfanyl)pyrazole
PubChem CID14149020
Molecular FormulaC17H10F6N2S2
Molecular Weight420.40 g/mol
Exact Mass420.02
IUPAC Name1,5-diphenyl-3,4-bis(trifluoromethylsulfanyl)pyrazole
SMILESFC(F)(F)Sc1nn(-c2ccccc2)c(-c2ccccc2)c1SC(F)(F)F
InChIInChI=1S/C17H10F6N2S2/c18-16(19,20)26-14-13(11-7-3-1-4-8-11)25(12-9-5-2-6-10-12)24-15(14)27-17(21,22)23/h1-10H
InChIKeyQYTXJCIMFMMABY-UHFFFAOYSA-N
XLogP6.76
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.40
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,5-diphenyl-3,4-bis(trifluoromethylsulfanyl)pyrazole?
The IUPAC name of 1,5-diphenyl-3,4-bis(trifluoromethylsulfanyl)pyrazole (CID 14149020) is 1,5-diphenyl-3,4-bis(trifluoromethylsulfanyl)pyrazole.
What is the SMILES notation for 1,5-diphenyl-3,4-bis(trifluoromethylsulfanyl)pyrazole?
The canonical SMILES for 1,5-diphenyl-3,4-bis(trifluoromethylsulfanyl)pyrazole is FC(F)(F)Sc1nn(-c2ccccc2)c(-c2ccccc2)c1SC(F)(F)F.
What is the InChIKey of 1,5-diphenyl-3,4-bis(trifluoromethylsulfanyl)pyrazole?
The InChIKey is QYTXJCIMFMMABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6N2S2/c18-16(19,20)26-14-13(11-7-3-1-4-8-11)25(12-9-5-2-6-10-12)24-15(14)27-17(21,22)23/h1-10H.
What are the key properties of 1,5-diphenyl-3,4-bis(trifluoromethylsulfanyl)pyrazole?
1,5-diphenyl-3,4-bis(trifluoromethylsulfanyl)pyrazole has a molecular weight of 420.40 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diphenyl-3,4-bis(trifluoromethylsulfanyl)pyrazole is sourced from PubChem (CID 14149020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).