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

C17H19BrN2S — CID 44889088

IUPAC2-benzyl-5-benzylsulfanyl-3,4-dihydropyrazole;hydrobromide
SMILESBr.c1ccc(CSC2=NN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C17H18N2S.BrH/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;1H
InChIKeyCRDKMXJGYMKWRL-UHFFFAOYSA-N
MW363.32 g/mol
LogP4.72
Rot. Bonds4

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

2-benzyl-5-benzylsulfanyl-3,4-dihydropyrazole;hydrobromide (PubChem CID 44889088) has the molecular formula C17H19BrN2S and a molecular weight of 363.32 g/mol. Its IUPAC name is 2-benzyl-5-benzylsulfanyl-3,4-dihydropyrazole;hydrobromide.

Molecular Properties

Compound Name2-benzyl-5-benzylsulfanyl-3,4-dihydropyrazole;hydrobromide
PubChem CID44889088
Molecular FormulaC17H19BrN2S
Molecular Weight363.32 g/mol
Exact Mass362.05
IUPAC Name2-benzyl-5-benzylsulfanyl-3,4-dihydropyrazole;hydrobromide
SMILESBr.c1ccc(CSC2=NN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C17H18N2S.BrH/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;1H
InChIKeyCRDKMXJGYMKWRL-UHFFFAOYSA-N
XLogP4.72
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 54.72
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;hydrobromide?
The IUPAC name of 2-benzyl-5-benzylsulfanyl-3,4-dihydropyrazole;hydrobromide (CID 44889088) is 2-benzyl-5-benzylsulfanyl-3,4-dihydropyrazole;hydrobromide.
What is the SMILES notation for 2-benzyl-5-benzylsulfanyl-3,4-dihydropyrazole;hydrobromide?
The canonical SMILES for 2-benzyl-5-benzylsulfanyl-3,4-dihydropyrazole;hydrobromide is Br.c1ccc(CSC2=NN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 2-benzyl-5-benzylsulfanyl-3,4-dihydropyrazole;hydrobromide?
The InChIKey is CRDKMXJGYMKWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S.BrH/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;1H.
What are the key properties of 2-benzyl-5-benzylsulfanyl-3,4-dihydropyrazole;hydrobromide?
2-benzyl-5-benzylsulfanyl-3,4-dihydropyrazole;hydrobromide has a molecular weight of 363.32 g/mol, XLogP of 4.72, 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;hydrobromide is sourced from PubChem (CID 44889088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).