5-bromo-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide

C19H16BrClN4O3 — CID 6879648

IUPAC5-bromo-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc(Br)ccc2O)cc1Cn1cc(Cl)cn1
InChIInChI=1S/C19H16BrClN4O3/c1-28-18-5-2-12(6-13(18)10-25-11-15(21)9-23-25)8-22-24-19(27)16-7-14(20)3-4-17(16)26/h2-9,11,26H,10H2,1H3,(H,24,27)/b22-8+
InChIKeyQCAGTQLEIZURSH-GZIVZEMBSA-N
MW463.72 g/mol
LogP3.83
Rot. Bonds6

About 5-bromo-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide

5-bromo-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide (PubChem CID 6879648) has the molecular formula C19H16BrClN4O3 and a molecular weight of 463.72 g/mol. Its IUPAC name is 5-bromo-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
PubChem CID6879648
Molecular FormulaC19H16BrClN4O3
Molecular Weight463.72 g/mol
Exact Mass462.01
IUPAC Name5-bromo-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc(Br)ccc2O)cc1Cn1cc(Cl)cn1
InChIInChI=1S/C19H16BrClN4O3/c1-28-18-5-2-12(6-13(18)10-25-11-15(21)9-23-25)8-22-24-19(27)16-7-14(20)3-4-17(16)26/h2-9,11,26H,10H2,1H3,(H,24,27)/b22-8+
InChIKeyQCAGTQLEIZURSH-GZIVZEMBSA-N
XLogP3.83
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.72
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-bromo-N'-{3-[(4-chloro-1H-pyrazol-1-yl)methyl]-4-methoxybenzylidene}benzohydrazide
CID 6873946
N'-{3-[(4-chloro-1H-pyrazol-1-yl)methyl]-4-methoxybenzylidene}-2-hydroxybenzohydrazide
CID 6873961
4-bromo-N'-((1E)-{3-[(4-chloro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}methylene)benzohydrazide
CID 20846819
4-Chloro-N'-[(E)-{3-[(4-chloro-1H-pyrazol-1-YL)methyl]-4-methoxyphenyl}methylidene]benzohydrazide
CID 20846834
3-bromo-N'-((1E)-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}methylene)benzohydrazide
CID 46495489
4-bromo-N-[[3-[(4-chloro-1-pyrazolyl)methyl]-4-methoxyphenyl]methylideneamino]benzamide
CID 12004878
5-bromo-2-hydroxy-N-{[(3M)-3-(1-methyl-1H-pyrazol-4-yl)phenyl]methyl}benzamide
CID 170513370
N-[[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-fluorobenzamide
CID 1960880
N-[(Z)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-fluorobenzamide
CID 5612061
N'-[(E)-{3-[(4-bromo-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}methylidene]-2-fluorobenzohydrazide
CID 6886997
5-bromo-N-[2-(4-chloropyrazol-1-yl)ethyl]-2-(difluoromethoxy)benzamide
CID 19283415
5-bromo-N-[3-(4-chloropyrazol-1-yl)propyl]-2-(difluoromethoxy)benzamide
CID 19330299

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide?
The IUPAC name of 5-bromo-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide (CID 6879648) is 5-bromo-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide.
What is the SMILES notation for 5-bromo-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide?
The canonical SMILES for 5-bromo-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide is COc1ccc(/C=N/NC(=O)c2cc(Br)ccc2O)cc1Cn1cc(Cl)cn1.
What is the InChIKey of 5-bromo-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide?
The InChIKey is QCAGTQLEIZURSH-GZIVZEMBSA-N. The full InChI is InChI=1S/C19H16BrClN4O3/c1-28-18-5-2-12(6-13(18)10-25-11-15(21)9-23-25)8-22-24-19(27)16-7-14(20)3-4-17(16)26/h2-9,11,26H,10H2,1H3,(H,24,27)/b22-8+.
What are the key properties of 5-bromo-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide?
5-bromo-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide has a molecular weight of 463.72 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide is sourced from PubChem (CID 6879648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).