N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide

C24H21BrN6O3S — CID 10745299

IUPACN-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2Br)c1
InChIInChI=1S/C24H21BrN6O3S/c1-14-11-21(31(30-14)17-6-4-5-16(12-17)23(26)27)24(32)29-20-10-9-15(13-19(20)25)18-7-2-3-8-22(18)35(28,33)34/h2-13H,1H3,(H3,26,27)(H,29,32)(H2,28,33,34)
InChIKeyDDTIONHAAAHZPD-UHFFFAOYSA-N
MW553.44 g/mol
LogP3.79
Rot. Bonds6

About N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide

N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide (PubChem CID 10745299) has the molecular formula C24H21BrN6O3S and a molecular weight of 553.44 g/mol. Its IUPAC name is N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide
PubChem CID10745299
Molecular FormulaC24H21BrN6O3S
Molecular Weight553.44 g/mol
Exact Mass552.06
IUPAC NameN-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2Br)c1
InChIInChI=1S/C24H21BrN6O3S/c1-14-11-21(31(30-14)17-6-4-5-16(12-17)23(26)27)24(32)29-20-10-9-15(13-19(20)25)18-7-2-3-8-22(18)35(28,33)34/h2-13H,1H3,(H3,26,27)(H,29,32)(H2,28,33,34)
InChIKeyDDTIONHAAAHZPD-UHFFFAOYSA-N
XLogP3.79
TPSA156.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.44
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 9869498
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
1-[3-(dihydroxyboranyl)phenyl]-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 11826875
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
2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]pyrazole-3-carboxamide
CID 10552446
1-(3-carbamimidoylphenyl)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 10675632

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide (CID 10745299) is N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2Br)c1.
What is the InChIKey of N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide?
The InChIKey is DDTIONHAAAHZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN6O3S/c1-14-11-21(31(30-14)17-6-4-5-16(12-17)23(26)27)24(32)29-20-10-9-15(13-19(20)25)18-7-2-3-8-22(18)35(28,33)34/h2-13H,1H3,(H3,26,27)(H,29,32)(H2,28,33,34).
What are the key properties of N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide?
N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide has a molecular weight of 553.44 g/mol, XLogP of 3.79, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 10745299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).