4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzoic acid

C21H15N3O2S — CID 2311835

IUPAC4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1
InChIInChI=1S/C21H15N3O2S/c25-21(26)15-8-10-17(11-9-15)22-13-16-14-24(18-5-2-1-3-6-18)23-20(16)19-7-4-12-27-19/h1-14H,(H,25,26)/b22-13+
InChIKeyYPUQJJGGABTWJG-LPYMAVHISA-N
MW373.44 g/mol
LogP5.05
Rot. Bonds5

About 4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzoic acid

4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzoic acid (PubChem CID 2311835) has the molecular formula C21H15N3O2S and a molecular weight of 373.44 g/mol. Its IUPAC name is 4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzoic acid
PubChem CID2311835
Molecular FormulaC21H15N3O2S
Molecular Weight373.44 g/mol
Exact Mass373.09
IUPAC Name4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1
InChIInChI=1S/C21H15N3O2S/c25-21(26)15-8-10-17(11-9-15)22-13-16-14-24(18-5-2-1-3-6-18)23-20(16)19-7-4-12-27-19/h1-14H,(H,25,26)/b22-13+
InChIKeyYPUQJJGGABTWJG-LPYMAVHISA-N
XLogP5.05
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.44
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzoic acid?
The IUPAC name of 4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzoic acid (CID 2311835) is 4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzoic acid?
The canonical SMILES for 4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzoic acid is O=C(O)c1ccc(/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1.
What is the InChIKey of 4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzoic acid?
The InChIKey is YPUQJJGGABTWJG-LPYMAVHISA-N. The full InChI is InChI=1S/C21H15N3O2S/c25-21(26)15-8-10-17(11-9-15)22-13-16-14-24(18-5-2-1-3-6-18)23-20(16)19-7-4-12-27-19/h1-14H,(H,25,26)/b22-13+.
What are the key properties of 4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzoic acid?
4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzoic acid has a molecular weight of 373.44 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 2311835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).