3-[[3-(1-benzothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid

C25H17N3O3S — CID 142738787

IUPAC3-[[3-(1-benzothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cc3ccccc3s2)c1
InChIInChI=1S/C25H17N3O3S/c29-24(26-18-9-6-8-17(13-18)25(30)31)20-15-28(19-10-2-1-3-11-19)27-23(20)22-14-16-7-4-5-12-21(16)32-22/h1-15H,(H,26,29)(H,30,31)
InChIKeyDWYXARVWNXAGAI-UHFFFAOYSA-N
MW439.50 g/mol
LogP5.70
Rot. Bonds5

About 3-[[3-(1-benzothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid

3-[[3-(1-benzothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid (PubChem CID 142738787) has the molecular formula C25H17N3O3S and a molecular weight of 439.50 g/mol. Its IUPAC name is 3-[[3-(1-benzothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-(1-benzothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
PubChem CID142738787
Molecular FormulaC25H17N3O3S
Molecular Weight439.50 g/mol
Exact Mass439.10
IUPAC Name3-[[3-(1-benzothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cc3ccccc3s2)c1
InChIInChI=1S/C25H17N3O3S/c29-24(26-18-9-6-8-17(13-18)25(30)31)20-15-28(19-10-2-1-3-11-19)27-23(20)22-14-16-7-4-5-12-21(16)32-22/h1-15H,(H,26,29)(H,30,31)
InChIKeyDWYXARVWNXAGAI-UHFFFAOYSA-N
XLogP5.70
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.50
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-(5-methylthiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 142738645
3-[[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 1287980
ethyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
CID 142738790
N-(3-acetamidophenyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282160
3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzenesulfonic acid
CID 142738881
3-(5-bromothiophen-2-yl)-N-(3-phenoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 142738692
3-(2,4-dimethylphenyl)-N-[3-(methylcarbamoyl)phenyl]-1-phenylpyrazole-4-carboxamide
CID 112767352
N-(3-benzoylphenyl)-3-[4-(dimethylamino)phenyl]-1-phenylpyrazole-4-carboxamide
CID 143451913
4-[[3-(3-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 1287582
4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid;hydrochloride
CID 2951335
N-(3-chlorophenyl)-1-phenyl-3-pyridin-4-ylpyrazole-4-carboxamide
CID 166184461
N-(3,4-difluorophenyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 2336041

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-benzothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[3-(1-benzothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid (CID 142738787) is 3-[[3-(1-benzothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-(1-benzothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-(1-benzothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cc3ccccc3s2)c1.
What is the InChIKey of 3-[[3-(1-benzothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
The InChIKey is DWYXARVWNXAGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O3S/c29-24(26-18-9-6-8-17(13-18)25(30)31)20-15-28(19-10-2-1-3-11-19)27-23(20)22-14-16-7-4-5-12-21(16)32-22/h1-15H,(H,26,29)(H,30,31).
What are the key properties of 3-[[3-(1-benzothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
3-[[3-(1-benzothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid has a molecular weight of 439.50 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-benzothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 142738787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).