2-bromo-N-[(E)-(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide

C21H15BrN4OS — CID 6902054

IUPAC2-bromo-N-[(E)-(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cn(-c2cccs2)nc1-c1ccccc1)c1ccccc1Br
InChIInChI=1S/C21H15BrN4OS/c22-18-10-5-4-9-17(18)21(27)24-23-13-16-14-26(19-11-6-12-28-19)25-20(16)15-7-2-1-3-8-15/h1-14H,(H,24,27)/b23-13+
InChIKeyRFLPYUZJKWECKD-YDZHTSKRSA-N
MW451.35 g/mol
LogP5.13
Rot. Bonds5

About 2-bromo-N-[(E)-(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide

2-bromo-N-[(E)-(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide (PubChem CID 6902054) has the molecular formula C21H15BrN4OS and a molecular weight of 451.35 g/mol. Its IUPAC name is 2-bromo-N-[(E)-(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(E)-(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
PubChem CID6902054
Molecular FormulaC21H15BrN4OS
Molecular Weight451.35 g/mol
Exact Mass450.01
IUPAC Name2-bromo-N-[(E)-(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cn(-c2cccs2)nc1-c1ccccc1)c1ccccc1Br
InChIInChI=1S/C21H15BrN4OS/c22-18-10-5-4-9-17(18)21(27)24-23-13-16-14-26(19-11-6-12-28-19)25-20(16)15-7-2-1-3-8-15/h1-14H,(H,24,27)/b23-13+
InChIKeyRFLPYUZJKWECKD-YDZHTSKRSA-N
XLogP5.13
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.35
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(E)-(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(E)-(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide (CID 6902054) is 2-bromo-N-[(E)-(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(E)-(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(E)-(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide is O=C(N/N=C/c1cn(-c2cccs2)nc1-c1ccccc1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(E)-(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide?
The InChIKey is RFLPYUZJKWECKD-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H15BrN4OS/c22-18-10-5-4-9-17(18)21(27)24-23-13-16-14-26(19-11-6-12-28-19)25-20(16)15-7-2-1-3-8-15/h1-14H,(H,24,27)/b23-13+.
What are the key properties of 2-bromo-N-[(E)-(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide?
2-bromo-N-[(E)-(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide has a molecular weight of 451.35 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(E)-(3-phenyl-1-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide is sourced from PubChem (CID 6902054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).