1-(4-bromophenyl)sulfonyl-3,5-dimethyl-4-phenylsulfanylpyrazole

C17H15BrN2O2S2 — CID 1069340

IUPAC1-(4-bromophenyl)sulfonyl-3,5-dimethyl-4-phenylsulfanylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccc(Br)cc2)c(C)c1Sc1ccccc1
InChIInChI=1S/C17H15BrN2O2S2/c1-12-17(23-15-6-4-3-5-7-15)13(2)20(19-12)24(21,22)16-10-8-14(18)9-11-16/h3-11H,1-2H3
InChIKeyNAJXESDCBYZGKW-UHFFFAOYSA-N
MW423.36 g/mol
LogP4.65
Rot. Bonds4

About 1-(4-bromophenyl)sulfonyl-3,5-dimethyl-4-phenylsulfanylpyrazole

1-(4-bromophenyl)sulfonyl-3,5-dimethyl-4-phenylsulfanylpyrazole (PubChem CID 1069340) has the molecular formula C17H15BrN2O2S2 and a molecular weight of 423.36 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-3,5-dimethyl-4-phenylsulfanylpyrazole.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-3,5-dimethyl-4-phenylsulfanylpyrazole
PubChem CID1069340
Molecular FormulaC17H15BrN2O2S2
Molecular Weight423.36 g/mol
Exact Mass421.98
IUPAC Name1-(4-bromophenyl)sulfonyl-3,5-dimethyl-4-phenylsulfanylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccc(Br)cc2)c(C)c1Sc1ccccc1
InChIInChI=1S/C17H15BrN2O2S2/c1-12-17(23-15-6-4-3-5-7-15)13(2)20(19-12)24(21,22)16-10-8-14(18)9-11-16/h3-11H,1-2H3
InChIKeyNAJXESDCBYZGKW-UHFFFAOYSA-N
XLogP4.65
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-bromophenyl)sulfonyl-3,5-dimethyl-4-phenylsulfanylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-3,5-dimethyl-4-phenylsulfanylpyrazole?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-3,5-dimethyl-4-phenylsulfanylpyrazole (CID 1069340) is 1-(4-bromophenyl)sulfonyl-3,5-dimethyl-4-phenylsulfanylpyrazole.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-3,5-dimethyl-4-phenylsulfanylpyrazole?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-3,5-dimethyl-4-phenylsulfanylpyrazole is Cc1nn(S(=O)(=O)c2ccc(Br)cc2)c(C)c1Sc1ccccc1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-3,5-dimethyl-4-phenylsulfanylpyrazole?
The InChIKey is NAJXESDCBYZGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O2S2/c1-12-17(23-15-6-4-3-5-7-15)13(2)20(19-12)24(21,22)16-10-8-14(18)9-11-16/h3-11H,1-2H3.
What are the key properties of 1-(4-bromophenyl)sulfonyl-3,5-dimethyl-4-phenylsulfanylpyrazole?
1-(4-bromophenyl)sulfonyl-3,5-dimethyl-4-phenylsulfanylpyrazole has a molecular weight of 423.36 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-3,5-dimethyl-4-phenylsulfanylpyrazole is sourced from PubChem (CID 1069340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).