[3-[3-methyl-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]pyrazol-1-yl]phenyl]boronic acid

C23H21BN4O5S — CID 11826875

IUPAC[3-[3-methyl-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]pyrazol-1-yl]phenyl]boronic acid
SMILESCc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(B(O)O)c2)n1
InChIInChI=1S/C23H21BN4O5S/c1-15-13-21(28(27-15)19-6-4-5-17(14-19)24(30)31)23(29)26-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(25,32)33/h2-14,30-31H,1H3,(H,26,29)(H2,25,32,33)
InChIKeyIATABIGBXJIAJO-UHFFFAOYSA-N
MW476.32 g/mol
LogP1.43
Rot. Bonds6

About [3-[3-methyl-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]pyrazol-1-yl]phenyl]boronic acid

[3-[3-methyl-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]pyrazol-1-yl]phenyl]boronic acid (PubChem CID 11826875) has the molecular formula C23H21BN4O5S and a molecular weight of 476.32 g/mol. Its IUPAC name is [3-[3-methyl-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]pyrazol-1-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[3-methyl-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]pyrazol-1-yl]phenyl]boronic acid
PubChem CID11826875
Molecular FormulaC23H21BN4O5S
Molecular Weight476.32 g/mol
Exact Mass476.13
IUPAC Name[3-[3-methyl-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]pyrazol-1-yl]phenyl]boronic acid
SMILESCc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(B(O)O)c2)n1
InChIInChI=1S/C23H21BN4O5S/c1-15-13-21(28(27-15)19-6-4-5-17(14-19)24(30)31)23(29)26-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(25,32)33/h2-14,30-31H,1H3,(H,26,29)(H2,25,32,33)
InChIKeyIATABIGBXJIAJO-UHFFFAOYSA-N
XLogP1.43
TPSA147.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.32
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Dpc-423
CID 9937921
1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 9869498
Dpc-602
CID 9915041
1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 9895762
2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 44369271
1-[3-(aminomethyl)phenyl]-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 10769476
1-(3-cyanophenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 10790019
1-(2-aminophenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 10906426
1-(3-aminophenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 11048586
1-(3-carbamoylphenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 11049038
2-(3-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid (3-fluoro-2''-sulfamoyl-biphenyl-4-yl)-amide
CID 9830932
2-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 10505288

Frequently Asked Questions

What is the IUPAC name of [3-[3-methyl-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]pyrazol-1-yl]phenyl]boronic acid?
The IUPAC name of [3-[3-methyl-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]pyrazol-1-yl]phenyl]boronic acid (CID 11826875) is [3-[3-methyl-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]pyrazol-1-yl]phenyl]boronic acid.
What is the SMILES notation for [3-[3-methyl-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]pyrazol-1-yl]phenyl]boronic acid?
The canonical SMILES for [3-[3-methyl-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]pyrazol-1-yl]phenyl]boronic acid is Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(B(O)O)c2)n1.
What is the InChIKey of [3-[3-methyl-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]pyrazol-1-yl]phenyl]boronic acid?
The InChIKey is IATABIGBXJIAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BN4O5S/c1-15-13-21(28(27-15)19-6-4-5-17(14-19)24(30)31)23(29)26-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(25,32)33/h2-14,30-31H,1H3,(H,26,29)(H2,25,32,33).
What are the key properties of [3-[3-methyl-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]pyrazol-1-yl]phenyl]boronic acid?
[3-[3-methyl-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]pyrazol-1-yl]phenyl]boronic acid has a molecular weight of 476.32 g/mol, XLogP of 1.43, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-methyl-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]pyrazol-1-yl]phenyl]boronic acid is sourced from PubChem (CID 11826875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).