4-bromo-N-[(E)-(4-pyrazol-1-ylphenyl)methylideneamino]aniline

C16H13BrN4 — CID 155805956

IUPAC4-bromo-N-[(E)-(4-pyrazol-1-ylphenyl)methylideneamino]aniline
SMILESBrc1ccc(N/N=C/c2ccc(-n3cccn3)cc2)cc1
InChIInChI=1S/C16H13BrN4/c17-14-4-6-15(7-5-14)20-18-12-13-2-8-16(9-3-13)21-11-1-10-19-21/h1-12,20H/b18-12+
InChIKeySYWJOEDCXXWVLI-LDADJPATSA-N
MW341.21 g/mol
LogP4.08
Rot. Bonds4

About 4-bromo-N-[(E)-(4-pyrazol-1-ylphenyl)methylideneamino]aniline

4-bromo-N-[(E)-(4-pyrazol-1-ylphenyl)methylideneamino]aniline (PubChem CID 155805956) has the molecular formula C16H13BrN4 and a molecular weight of 341.21 g/mol. Its IUPAC name is 4-bromo-N-[(E)-(4-pyrazol-1-ylphenyl)methylideneamino]aniline.

Molecular Properties

Compound Name4-bromo-N-[(E)-(4-pyrazol-1-ylphenyl)methylideneamino]aniline
PubChem CID155805956
Molecular FormulaC16H13BrN4
Molecular Weight341.21 g/mol
Exact Mass340.03
IUPAC Name4-bromo-N-[(E)-(4-pyrazol-1-ylphenyl)methylideneamino]aniline
SMILESBrc1ccc(N/N=C/c2ccc(-n3cccn3)cc2)cc1
InChIInChI=1S/C16H13BrN4/c17-14-4-6-15(7-5-14)20-18-12-13-2-8-16(9-3-13)21-11-1-10-19-21/h1-12,20H/b18-12+
InChIKeySYWJOEDCXXWVLI-LDADJPATSA-N
XLogP4.08
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-bromo-N-[(E)-(4-pyrazol-1-ylphenyl)methylideneamino]aniline?
The IUPAC name of 4-bromo-N-[(E)-(4-pyrazol-1-ylphenyl)methylideneamino]aniline (CID 155805956) is 4-bromo-N-[(E)-(4-pyrazol-1-ylphenyl)methylideneamino]aniline.
What is the SMILES notation for 4-bromo-N-[(E)-(4-pyrazol-1-ylphenyl)methylideneamino]aniline?
The canonical SMILES for 4-bromo-N-[(E)-(4-pyrazol-1-ylphenyl)methylideneamino]aniline is Brc1ccc(N/N=C/c2ccc(-n3cccn3)cc2)cc1.
What is the InChIKey of 4-bromo-N-[(E)-(4-pyrazol-1-ylphenyl)methylideneamino]aniline?
The InChIKey is SYWJOEDCXXWVLI-LDADJPATSA-N. The full InChI is InChI=1S/C16H13BrN4/c17-14-4-6-15(7-5-14)20-18-12-13-2-8-16(9-3-13)21-11-1-10-19-21/h1-12,20H/b18-12+.
What are the key properties of 4-bromo-N-[(E)-(4-pyrazol-1-ylphenyl)methylideneamino]aniline?
4-bromo-N-[(E)-(4-pyrazol-1-ylphenyl)methylideneamino]aniline has a molecular weight of 341.21 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-(4-pyrazol-1-ylphenyl)methylideneamino]aniline is sourced from PubChem (CID 155805956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).