N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-bromobenzamide

C25H17BrN4O2 — CID 6906566

IUPACN-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-bromobenzamide
SMILESO=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1ccccc1Br
InChIInChI=1S/C25H17BrN4O2/c26-21-12-6-5-11-20(21)25(31)28-27-15-18-16-30(19-9-2-1-3-10-19)29-24(18)23-14-17-8-4-7-13-22(17)32-23/h1-16H,(H,28,31)/b27-15+
InChIKeyCKHNDFCNJXRMIJ-JFLMPSFJSA-N
MW485.34 g/mol
LogP5.81
Rot. Bonds5

About N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-bromobenzamide

N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-bromobenzamide (PubChem CID 6906566) has the molecular formula C25H17BrN4O2 and a molecular weight of 485.34 g/mol. Its IUPAC name is N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-bromobenzamide.

Molecular Properties

Compound NameN-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-bromobenzamide
PubChem CID6906566
Molecular FormulaC25H17BrN4O2
Molecular Weight485.34 g/mol
Exact Mass484.05
IUPAC NameN-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-bromobenzamide
SMILESO=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1ccccc1Br
InChIInChI=1S/C25H17BrN4O2/c26-21-12-6-5-11-20(21)25(31)28-27-15-18-16-30(19-9-2-1-3-10-19)29-24(18)23-14-17-8-4-7-13-22(17)32-23/h1-16H,(H,28,31)/b27-15+
InChIKeyCKHNDFCNJXRMIJ-JFLMPSFJSA-N
XLogP5.81
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.34
LogP ≤ 55.81
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 N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-bromobenzamide?
The IUPAC name of N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-bromobenzamide (CID 6906566) is N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-bromobenzamide.
What is the SMILES notation for N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-bromobenzamide?
The canonical SMILES for N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-bromobenzamide is O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1ccccc1Br.
What is the InChIKey of N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-bromobenzamide?
The InChIKey is CKHNDFCNJXRMIJ-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H17BrN4O2/c26-21-12-6-5-11-20(21)25(31)28-27-15-18-16-30(19-9-2-1-3-10-19)29-24(18)23-14-17-8-4-7-13-22(17)32-23/h1-16H,(H,28,31)/b27-15+.
What are the key properties of N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-bromobenzamide?
N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-bromobenzamide has a molecular weight of 485.34 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-bromobenzamide is sourced from PubChem (CID 6906566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).