3,5-dimethyl-1-phenyl-4-phenylsulfanylpyrazole

C17H16N2S — CID 701728

IUPAC3,5-dimethyl-1-phenyl-4-phenylsulfanylpyrazole
SMILESCc1nn(-c2ccccc2)c(C)c1Sc1ccccc1
InChIInChI=1S/C17H16N2S/c1-13-17(20-16-11-7-4-8-12-16)14(2)19(18-13)15-9-5-3-6-10-15/h3-12H,1-2H3
InChIKeyMSKNAGFAQODHEH-UHFFFAOYSA-N
MW280.40 g/mol
LogP4.64
Rot. Bonds3

About 3,5-dimethyl-1-phenyl-4-phenylsulfanylpyrazole

3,5-dimethyl-1-phenyl-4-phenylsulfanylpyrazole (PubChem CID 701728) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 3,5-dimethyl-1-phenyl-4-phenylsulfanylpyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-phenyl-4-phenylsulfanylpyrazole
PubChem CID701728
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name3,5-dimethyl-1-phenyl-4-phenylsulfanylpyrazole
SMILESCc1nn(-c2ccccc2)c(C)c1Sc1ccccc1
InChIInChI=1S/C17H16N2S/c1-13-17(20-16-11-7-4-8-12-16)14(2)19(18-13)15-9-5-3-6-10-15/h3-12H,1-2H3
InChIKeyMSKNAGFAQODHEH-UHFFFAOYSA-N
XLogP4.64
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-phenyl-4-phenylsulfanylpyrazole?
The IUPAC name of 3,5-dimethyl-1-phenyl-4-phenylsulfanylpyrazole (CID 701728) is 3,5-dimethyl-1-phenyl-4-phenylsulfanylpyrazole.
What is the SMILES notation for 3,5-dimethyl-1-phenyl-4-phenylsulfanylpyrazole?
The canonical SMILES for 3,5-dimethyl-1-phenyl-4-phenylsulfanylpyrazole is Cc1nn(-c2ccccc2)c(C)c1Sc1ccccc1.
What is the InChIKey of 3,5-dimethyl-1-phenyl-4-phenylsulfanylpyrazole?
The InChIKey is MSKNAGFAQODHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-13-17(20-16-11-7-4-8-12-16)14(2)19(18-13)15-9-5-3-6-10-15/h3-12H,1-2H3.
What are the key properties of 3,5-dimethyl-1-phenyl-4-phenylsulfanylpyrazole?
3,5-dimethyl-1-phenyl-4-phenylsulfanylpyrazole has a molecular weight of 280.40 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-phenyl-4-phenylsulfanylpyrazole is sourced from PubChem (CID 701728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).