1-benzylsulfonyl-4-bromopyrazole

C10H9BrN2O2S — CID 22200735

IUPAC1-benzylsulfonyl-4-bromopyrazole
SMILESO=S(=O)(Cc1ccccc1)n1cc(Br)cn1
InChIInChI=1S/C10H9BrN2O2S/c11-10-6-12-13(7-10)16(14,15)8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyDVCPNPVOVXARCP-UHFFFAOYSA-N
MW301.17 g/mol
LogP2.02
Rot. Bonds3

About 1-benzylsulfonyl-4-bromopyrazole

1-benzylsulfonyl-4-bromopyrazole (PubChem CID 22200735) has the molecular formula C10H9BrN2O2S and a molecular weight of 301.17 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-bromopyrazole.

Molecular Properties

Compound Name1-benzylsulfonyl-4-bromopyrazole
PubChem CID22200735
Molecular FormulaC10H9BrN2O2S
Molecular Weight301.17 g/mol
Exact Mass299.96
IUPAC Name1-benzylsulfonyl-4-bromopyrazole
SMILESO=S(=O)(Cc1ccccc1)n1cc(Br)cn1
InChIInChI=1S/C10H9BrN2O2S/c11-10-6-12-13(7-10)16(14,15)8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyDVCPNPVOVXARCP-UHFFFAOYSA-N
XLogP2.02
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-bromopyrazole?
The IUPAC name of 1-benzylsulfonyl-4-bromopyrazole (CID 22200735) is 1-benzylsulfonyl-4-bromopyrazole.
What is the SMILES notation for 1-benzylsulfonyl-4-bromopyrazole?
The canonical SMILES for 1-benzylsulfonyl-4-bromopyrazole is O=S(=O)(Cc1ccccc1)n1cc(Br)cn1.
What is the InChIKey of 1-benzylsulfonyl-4-bromopyrazole?
The InChIKey is DVCPNPVOVXARCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2S/c11-10-6-12-13(7-10)16(14,15)8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 1-benzylsulfonyl-4-bromopyrazole?
1-benzylsulfonyl-4-bromopyrazole has a molecular weight of 301.17 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-bromopyrazole is sourced from PubChem (CID 22200735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).