5-bromo-N-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide

C26H19BrN4O2 — CID 4641327

IUPAC5-bromo-N-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCc1cccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)c2cc3cc(Br)ccc3o2)c1
InChIInChI=1S/C26H19BrN4O2/c1-17-6-5-7-18(12-17)25-20(16-31(30-25)22-8-3-2-4-9-22)15-28-29-26(32)24-14-19-13-21(27)10-11-23(19)33-24/h2-16H,1H3,(H,29,32)
InChIKeyVDMREILWUPNBLC-UHFFFAOYSA-N
MW499.37 g/mol
LogP6.12
Rot. Bonds5

About 5-bromo-N-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide

5-bromo-N-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 4641327) has the molecular formula C26H19BrN4O2 and a molecular weight of 499.37 g/mol. Its IUPAC name is 5-bromo-N-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID4641327
Molecular FormulaC26H19BrN4O2
Molecular Weight499.37 g/mol
Exact Mass498.07
IUPAC Name5-bromo-N-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCc1cccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)c2cc3cc(Br)ccc3o2)c1
InChIInChI=1S/C26H19BrN4O2/c1-17-6-5-7-18(12-17)25-20(16-31(30-25)22-8-3-2-4-9-22)15-28-29-26(32)24-14-19-13-21(27)10-11-23(19)33-24/h2-16H,1H3,(H,29,32)
InChIKeyVDMREILWUPNBLC-UHFFFAOYSA-N
XLogP6.12
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.37
LogP ≤ 56.12
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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Related Compounds

5-bromo-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]furan-2-carboxamide
CID 6267958
4-methoxy-N-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 3532181
N'-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide
CID 3519058
N-[(E)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]cyclohexanecarboxamide
CID 51061602
N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tetradecanamide
CID 124632202
3-chloro-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 6272285
4-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 51061156
5-bromo-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137173960
4-amino-N-[(Z)-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 9071101
5-bromo-N-[(Z)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 6979431
5-bromo-N-[(E)-(3-bromophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96838256
N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-hydroxybenzamide
CID 1051210

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide (CID 4641327) is 5-bromo-N-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide is Cc1cccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)c2cc3cc(Br)ccc3o2)c1.
What is the InChIKey of 5-bromo-N-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is VDMREILWUPNBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrN4O2/c1-17-6-5-7-18(12-17)25-20(16-31(30-25)22-8-3-2-4-9-22)15-28-29-26(32)24-14-19-13-21(27)10-11-23(19)33-24/h2-16H,1H3,(H,29,32).
What are the key properties of 5-bromo-N-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide?
5-bromo-N-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 499.37 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 4641327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).