[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-bromobenzoate

C23H17BrN2O4S — CID 4599314

IUPAC[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-bromobenzoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccc(Br)cc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H17BrN2O4S/c1-16-21(31(28,29)20-10-6-3-7-11-20)22(26(25-16)19-8-4-2-5-9-19)30-23(27)17-12-14-18(24)15-13-17/h2-15H,1H3
InChIKeyXRSLDLGBPCVGTC-UHFFFAOYSA-N
MW497.37 g/mol
LogP5.00
Rot. Bonds5

About [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-bromobenzoate

[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-bromobenzoate (PubChem CID 4599314) has the molecular formula C23H17BrN2O4S and a molecular weight of 497.37 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-bromobenzoate
PubChem CID4599314
Molecular FormulaC23H17BrN2O4S
Molecular Weight497.37 g/mol
Exact Mass496.01
IUPAC Name[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-bromobenzoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccc(Br)cc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H17BrN2O4S/c1-16-21(31(28,29)20-10-6-3-7-11-20)22(26(25-16)19-8-4-2-5-9-19)30-23(27)17-12-14-18(24)15-13-17/h2-15H,1H3
InChIKeyXRSLDLGBPCVGTC-UHFFFAOYSA-N
XLogP5.00
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.37
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-bromobenzoate 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 [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-bromobenzoate?
The IUPAC name of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-bromobenzoate (CID 4599314) is [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-bromobenzoate.
What is the SMILES notation for [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-bromobenzoate?
The canonical SMILES for [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-bromobenzoate is Cc1nn(-c2ccccc2)c(OC(=O)c2ccc(Br)cc2)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-bromobenzoate?
The InChIKey is XRSLDLGBPCVGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O4S/c1-16-21(31(28,29)20-10-6-3-7-11-20)22(26(25-16)19-8-4-2-5-9-19)30-23(27)17-12-14-18(24)15-13-17/h2-15H,1H3.
What are the key properties of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-bromobenzoate?
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-bromobenzoate has a molecular weight of 497.37 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-bromobenzoate is sourced from PubChem (CID 4599314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).