3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzenesulfonic acid

C20H14BrN3O4S2 — CID 142738881

IUPAC3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzenesulfonic acid
SMILESO=C(Nc1cccc(S(=O)(=O)O)c1)c1cn(-c2ccccc2)nc1-c1ccc(Br)s1
InChIInChI=1S/C20H14BrN3O4S2/c21-18-10-9-17(29-18)19-16(12-24(23-19)14-6-2-1-3-7-14)20(25)22-13-5-4-8-15(11-13)30(26,27)28/h1-12H,(H,22,25)(H,26,27,28)
InChIKeyXAUAFDQJWCMGAN-UHFFFAOYSA-N
MW504.39 g/mol
LogP4.86
Rot. Bonds5

About 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzenesulfonic acid

3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzenesulfonic acid (PubChem CID 142738881) has the molecular formula C20H14BrN3O4S2 and a molecular weight of 504.39 g/mol. Its IUPAC name is 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzenesulfonic acid
PubChem CID142738881
Molecular FormulaC20H14BrN3O4S2
Molecular Weight504.39 g/mol
Exact Mass502.96
IUPAC Name3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzenesulfonic acid
SMILESO=C(Nc1cccc(S(=O)(=O)O)c1)c1cn(-c2ccccc2)nc1-c1ccc(Br)s1
InChIInChI=1S/C20H14BrN3O4S2/c21-18-10-9-17(29-18)19-16(12-24(23-19)14-6-2-1-3-7-14)20(25)22-13-5-4-8-15(11-13)30(26,27)28/h1-12H,(H,22,25)(H,26,27,28)
InChIKeyXAUAFDQJWCMGAN-UHFFFAOYSA-N
XLogP4.86
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.39
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzenesulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-(5-bromothiophen-2-yl)-N-(3-phenoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 142738692
ethyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
CID 142738790
3-[[3-(5-methylthiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 142738645
3-[[3-(1-benzothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 142738787
N-(3-acetamidophenyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282160
methyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoate
CID 142738655
3-(3,4-dimethoxyphenyl)-N-(3-methylsulfonylphenyl)-1-phenylpyrazole-4-carboxamide
CID 27335088
N-(3-chlorophenyl)-1-phenyl-3-pyridin-4-ylpyrazole-4-carboxamide
CID 166184461
3-(4-bromophenyl)-N,1-diphenylpyrazole-4-carboxamide
CID 1339749
N-(3,4-difluorophenyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 2336041
(2S,3S)-2-[[3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoyl]amino]-3-methylpentanoic acid
CID 130296828
4-[[3-(3-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 1287582

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzenesulfonic acid (CID 142738881) is 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzenesulfonic acid is O=C(Nc1cccc(S(=O)(=O)O)c1)c1cn(-c2ccccc2)nc1-c1ccc(Br)s1.
What is the InChIKey of 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzenesulfonic acid?
The InChIKey is XAUAFDQJWCMGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O4S2/c21-18-10-9-17(29-18)19-16(12-24(23-19)14-6-2-1-3-7-14)20(25)22-13-5-4-8-15(11-13)30(26,27)28/h1-12H,(H,22,25)(H,26,27,28).
What are the key properties of 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzenesulfonic acid?
3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzenesulfonic acid has a molecular weight of 504.39 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzenesulfonic acid is sourced from PubChem (CID 142738881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).