5-bromo-N-[(Z)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide

C20H15BrN4O3 — CID 6979431

IUPAC5-bromo-N-[(Z)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N\NC(=O)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C20H15BrN4O3/c1-12-16(20(27)25(24-12)15-5-3-2-4-6-15)11-22-23-19(26)18-10-13-9-14(21)7-8-17(13)28-18/h2-11,16H,1H3,(H,23,26)/b22-11-/t16-/m1/s1
InChIKeyHIWLMJNAUKQMPE-OLIBUNOHSA-N
MW439.27 g/mol
LogP3.95
Rot. Bonds4

About 5-bromo-N-[(Z)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide

5-bromo-N-[(Z)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 6979431) has the molecular formula C20H15BrN4O3 and a molecular weight of 439.27 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(Z)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID6979431
Molecular FormulaC20H15BrN4O3
Molecular Weight439.27 g/mol
Exact Mass438.03
IUPAC Name5-bromo-N-[(Z)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N\NC(=O)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C20H15BrN4O3/c1-12-16(20(27)25(24-12)15-5-3-2-4-6-15)11-22-23-19(26)18-10-13-9-14(21)7-8-17(13)28-18/h2-11,16H,1H3,(H,23,26)/b22-11-/t16-/m1/s1
InChIKeyHIWLMJNAUKQMPE-OLIBUNOHSA-N
XLogP3.95
TPSA87.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 53.95
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

N-[(E)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide
CID 21230929
5-bromo-N-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 4641327
5-bromo-N-[(E)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126226699
5-bromo-N-[(E)-(3-bromophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96838256
5-bromo-N-[(E)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137173960
5-bromo-N-[(2-chloroquinolin-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 3518174
5-bromo-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96886374
5-bromo-N-(2,5-dimethylpyrrol-1-yl)-1-benzofuran-2-carboxamide
CID 43822479
5-bromo-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 136765272
methyl 2-[2-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 5433413
5-bromo-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 50856969
5-bromo-N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137173741

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(Z)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide (CID 6979431) is 5-bromo-N-[(Z)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(Z)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(Z)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide is CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N\NC(=O)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 5-bromo-N-[(Z)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is HIWLMJNAUKQMPE-OLIBUNOHSA-N. The full InChI is InChI=1S/C20H15BrN4O3/c1-12-16(20(27)25(24-12)15-5-3-2-4-6-15)11-22-23-19(26)18-10-13-9-14(21)7-8-17(13)28-18/h2-11,16H,1H3,(H,23,26)/b22-11-/t16-/m1/s1.
What are the key properties of 5-bromo-N-[(Z)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide?
5-bromo-N-[(Z)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 439.27 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(Z)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 6979431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).