2-benzyl-5-benzylsulfanyl-3,4-dihydropyrazole

C17H18N2S — CID 3845932

IUPAC2-benzyl-5-benzylsulfanyl-3,4-dihydropyrazole
SMILESc1ccc(CSC2=NN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C17H18N2S/c1-3-7-15(8-4-1)13-19-12-11-17(18-19)20-14-16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKeyJKZZUMMLBQCYIO-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.14
Rot. Bonds4

About 2-benzyl-5-benzylsulfanyl-3,4-dihydropyrazole

2-benzyl-5-benzylsulfanyl-3,4-dihydropyrazole (PubChem CID 3845932) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-benzyl-5-benzylsulfanyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name2-benzyl-5-benzylsulfanyl-3,4-dihydropyrazole
PubChem CID3845932
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name2-benzyl-5-benzylsulfanyl-3,4-dihydropyrazole
SMILESc1ccc(CSC2=NN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C17H18N2S/c1-3-7-15(8-4-1)13-19-12-11-17(18-19)20-14-16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKeyJKZZUMMLBQCYIO-UHFFFAOYSA-N
XLogP4.14
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-benzylsulfanyl-3,4-dihydropyrazole?
The IUPAC name of 2-benzyl-5-benzylsulfanyl-3,4-dihydropyrazole (CID 3845932) is 2-benzyl-5-benzylsulfanyl-3,4-dihydropyrazole.
What is the SMILES notation for 2-benzyl-5-benzylsulfanyl-3,4-dihydropyrazole?
The canonical SMILES for 2-benzyl-5-benzylsulfanyl-3,4-dihydropyrazole is c1ccc(CSC2=NN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 2-benzyl-5-benzylsulfanyl-3,4-dihydropyrazole?
The InChIKey is JKZZUMMLBQCYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-3-7-15(8-4-1)13-19-12-11-17(18-19)20-14-16-9-5-2-6-10-16/h1-10H,11-14H2.
What are the key properties of 2-benzyl-5-benzylsulfanyl-3,4-dihydropyrazole?
2-benzyl-5-benzylsulfanyl-3,4-dihydropyrazole has a molecular weight of 282.41 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-benzylsulfanyl-3,4-dihydropyrazole is sourced from PubChem (CID 3845932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).