3-bromo-N-[(E)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide

C21H21BrN4O2 — CID 46495489

IUPAC3-bromo-N-[(E)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cccc(Br)c2)cc1Cn1nc(C)cc1C
InChIInChI=1S/C21H21BrN4O2/c1-14-9-15(2)26(25-14)13-18-10-16(7-8-20(18)28-3)12-23-24-21(27)17-5-4-6-19(22)11-17/h4-12H,13H2,1-3H3,(H,24,27)/b23-12+
InChIKeyNHQDMUTUHUESMQ-FSJBWODESA-N
MW441.33 g/mol
LogP4.08
Rot. Bonds6

About 3-bromo-N-[(E)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide

3-bromo-N-[(E)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide (PubChem CID 46495489) has the molecular formula C21H21BrN4O2 and a molecular weight of 441.33 g/mol. Its IUPAC name is 3-bromo-N-[(E)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(E)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide
PubChem CID46495489
Molecular FormulaC21H21BrN4O2
Molecular Weight441.33 g/mol
Exact Mass440.08
IUPAC Name3-bromo-N-[(E)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cccc(Br)c2)cc1Cn1nc(C)cc1C
InChIInChI=1S/C21H21BrN4O2/c1-14-9-15(2)26(25-14)13-18-10-16(7-8-20(18)28-3)12-23-24-21(27)17-5-4-6-19(22)11-17/h4-12H,13H2,1-3H3,(H,24,27)/b23-12+
InChIKeyNHQDMUTUHUESMQ-FSJBWODESA-N
XLogP4.08
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 54.08
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'-[(1,5-dimethyl-1H-pyrazol-4-yl)methylene]-3-[(4-ethylphenoxy)methyl]benzohydrazide
CID 5433770
3-bromo-N'-{3-[(4-chloro-1H-pyrazol-1-yl)methyl]-4-methoxybenzylidene}benzohydrazide
CID 6873946
4-bromo-N'-((1E)-{3-[(4-chloro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}methylene)benzohydrazide
CID 20846819
N-[(3-bromophenyl)methyl]-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide
CID 42600975
4-methoxy-N'-[(5-methoxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]benzohydrazide
CID 9558623
5-bromo-N'-[(E)-{3-[(4-chloro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}methylidene]-2-hydroxybenzohydrazide
CID 6879648
1-Benzyl-3-(4-methoxyphenyl)pyrazole-5-carbohydrazide
CID 44436855
N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide
CID 175398256
1-benzyl-N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 175866191
1-(3-bromo-4-methoxybenzoyl)-3-methyl-1H-pyrazole
CID 899202
N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 2529438
3-(3-bromophenyl)-1-(2-cyanoethyl)-N-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 2970102

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(E)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide?
The IUPAC name of 3-bromo-N-[(E)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide (CID 46495489) is 3-bromo-N-[(E)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-[(E)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-[(E)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide is COc1ccc(/C=N/NC(=O)c2cccc(Br)c2)cc1Cn1nc(C)cc1C.
What is the InChIKey of 3-bromo-N-[(E)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide?
The InChIKey is NHQDMUTUHUESMQ-FSJBWODESA-N. The full InChI is InChI=1S/C21H21BrN4O2/c1-14-9-15(2)26(25-14)13-18-10-16(7-8-20(18)28-3)12-23-24-21(27)17-5-4-6-19(22)11-17/h4-12H,13H2,1-3H3,(H,24,27)/b23-12+.
What are the key properties of 3-bromo-N-[(E)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide?
3-bromo-N-[(E)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide has a molecular weight of 441.33 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(E)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 46495489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).