3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-(1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide

C23H23BrN6O3 — CID 142965346

IUPAC3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-(1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide
SMILESCC1CC(NC(=O)c2[nH]nc(/N=C(\N)c3ccccc3O)c2Br)C(=O)N(C)c2ccccc21
InChIInChI=1S/C23H23BrN6O3/c1-12-11-15(23(33)30(2)16-9-5-3-7-13(12)16)26-22(32)19-18(24)21(29-28-19)27-20(25)14-8-4-6-10-17(14)31/h3-10,12,15,31H,11H2,1-2H3,(H,26,32)(H3,25,27,28,29)
InChIKeyMDYBXPUWABKBKG-UHFFFAOYSA-N
MW511.38 g/mol
LogP3.18
Rot. Bonds4

About 3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-(1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide

3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-(1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide (PubChem CID 142965346) has the molecular formula C23H23BrN6O3 and a molecular weight of 511.38 g/mol. Its IUPAC name is 3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-(1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-(1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide
PubChem CID142965346
Molecular FormulaC23H23BrN6O3
Molecular Weight511.38 g/mol
Exact Mass510.10
IUPAC Name3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-(1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide
SMILESCC1CC(NC(=O)c2[nH]nc(/N=C(\N)c3ccccc3O)c2Br)C(=O)N(C)c2ccccc21
InChIInChI=1S/C23H23BrN6O3/c1-12-11-15(23(33)30(2)16-9-5-3-7-13(12)16)26-22(32)19-18(24)21(29-28-19)27-20(25)14-8-4-6-10-17(14)31/h3-10,12,15,31H,11H2,1-2H3,(H,26,32)(H3,25,27,28,29)
InChIKeyMDYBXPUWABKBKG-UHFFFAOYSA-N
XLogP3.18
TPSA136.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.38
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-N-[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]ethyl]-1H-pyrazole-5-carboxamide
CID 142965359
3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-[2-[butyl(methyl)amino]ethyl]-1H-pyrazole-5-carboxamide;2-phenylacetaldehyde
CID 142965364
N-[4-bromo-5-[1-(ethylamino)ethenyl]-1H-pyrazol-3-yl]-2-hydroxybenzamide;N-[2-(dimethylamino)phenyl]-N-methylformamide
CID 142965398
N-(azepan-3-yl)-4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-1H-pyrazole-5-carboxamide
CID 142965507
4-bromo-3-[(2-hydroxybenzoyl)amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 142965512
4-bromo-3-[(2-hydroxybenzoyl)amino]-N-(3-oxobutan-2-yl)-1H-pyrazole-5-carboxamide;cyclohexane
CID 142965630
4-bromo-3-[[2-(2-hydroxyphenyl)acetyl]amino]-N-methyl-N-phenyl-1H-pyrazole-5-carboxamide
CID 142965915
4-bromo-3-[1-(2-hydroxyphenyl)ethenylamino]-N-phenyl-1H-pyrazole-5-carboxamide
CID 142965920
5-benzyl-N-[(3S)-7-hydroxy-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide
CID 146641052
3-(2-hydroxyphenyl)-N-[2-(N-methylanilino)propyl]-1H-pyrazole-5-carboxamide
CID 136218505
[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-(4-phenyl-1,4-diazepan-1-yl)methanone
CID 136228101
3-(2-hydroxyphenyl)-N-[3-(N-methylanilino)propyl]-1H-pyrazole-5-carboxamide
CID 136232323

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-(1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-(1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide (CID 142965346) is 3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-(1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-(1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-(1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide is CC1CC(NC(=O)c2[nH]nc(/N=C(\N)c3ccccc3O)c2Br)C(=O)N(C)c2ccccc21.
What is the InChIKey of 3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-(1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is MDYBXPUWABKBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN6O3/c1-12-11-15(23(33)30(2)16-9-5-3-7-13(12)16)26-22(32)19-18(24)21(29-28-19)27-20(25)14-8-4-6-10-17(14)31/h3-10,12,15,31H,11H2,1-2H3,(H,26,32)(H3,25,27,28,29).
What are the key properties of 3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-(1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide?
3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-(1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 511.38 g/mol, XLogP of 3.18, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-(1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 142965346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).