3-methylsulfanyl-1,4,5-triphenylpyrazole

C22H18N2S — CID 11551885

IUPAC3-methylsulfanyl-1,4,5-triphenylpyrazole
SMILESCSc1nn(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C22H18N2S/c1-25-22-20(17-11-5-2-6-12-17)21(18-13-7-3-8-14-18)24(23-22)19-15-9-4-10-16-19/h2-16H,1H3
InChIKeyONUQNWNEUXWCQG-UHFFFAOYSA-N
MW342.47 g/mol
LogP5.93
Rot. Bonds4

About 3-methylsulfanyl-1,4,5-triphenylpyrazole

3-methylsulfanyl-1,4,5-triphenylpyrazole (PubChem CID 11551885) has the molecular formula C22H18N2S and a molecular weight of 342.47 g/mol. Its IUPAC name is 3-methylsulfanyl-1,4,5-triphenylpyrazole.

Molecular Properties

Compound Name3-methylsulfanyl-1,4,5-triphenylpyrazole
PubChem CID11551885
Molecular FormulaC22H18N2S
Molecular Weight342.47 g/mol
Exact Mass342.12
IUPAC Name3-methylsulfanyl-1,4,5-triphenylpyrazole
SMILESCSc1nn(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C22H18N2S/c1-25-22-20(17-11-5-2-6-12-17)21(18-13-7-3-8-14-18)24(23-22)19-15-9-4-10-16-19/h2-16H,1H3
InChIKeyONUQNWNEUXWCQG-UHFFFAOYSA-N
XLogP5.93
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.47
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1,4,5-triphenylpyrazole?
The IUPAC name of 3-methylsulfanyl-1,4,5-triphenylpyrazole (CID 11551885) is 3-methylsulfanyl-1,4,5-triphenylpyrazole.
What is the SMILES notation for 3-methylsulfanyl-1,4,5-triphenylpyrazole?
The canonical SMILES for 3-methylsulfanyl-1,4,5-triphenylpyrazole is CSc1nn(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 3-methylsulfanyl-1,4,5-triphenylpyrazole?
The InChIKey is ONUQNWNEUXWCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2S/c1-25-22-20(17-11-5-2-6-12-17)21(18-13-7-3-8-14-18)24(23-22)19-15-9-4-10-16-19/h2-16H,1H3.
What are the key properties of 3-methylsulfanyl-1,4,5-triphenylpyrazole?
3-methylsulfanyl-1,4,5-triphenylpyrazole has a molecular weight of 342.47 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1,4,5-triphenylpyrazole is sourced from PubChem (CID 11551885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).