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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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).