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

C19H16BrClN4O2 — CID 6873946

IUPAC3-bromo-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cccc(Br)c2)cc1Cn1cc(Cl)cn1
InChIInChI=1S/C19H16BrClN4O2/c1-27-18-6-5-13(7-15(18)11-25-12-17(21)10-23-25)9-22-24-19(26)14-3-2-4-16(20)8-14/h2-10,12H,11H2,1H3,(H,24,26)/b22-9+
InChIKeyQOKLTLZGFIWQBD-LSFURLLWSA-N
MW447.72 g/mol
LogP4.12
Rot. Bonds6

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

3-bromo-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide (PubChem CID 6873946) has the molecular formula C19H16BrClN4O2 and a molecular weight of 447.72 g/mol. Its IUPAC name is 3-bromo-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide
PubChem CID6873946
Molecular FormulaC19H16BrClN4O2
Molecular Weight447.72 g/mol
Exact Mass446.01
IUPAC Name3-bromo-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cccc(Br)c2)cc1Cn1cc(Cl)cn1
InChIInChI=1S/C19H16BrClN4O2/c1-27-18-6-5-13(7-15(18)11-25-12-17(21)10-23-25)9-22-24-19(26)14-3-2-4-16(20)8-14/h2-10,12H,11H2,1H3,(H,24,26)/b22-9+
InChIKeyQOKLTLZGFIWQBD-LSFURLLWSA-N
XLogP4.12
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.72
LogP ≤ 54.12
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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide?
The IUPAC name of 3-bromo-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide (CID 6873946) is 3-bromo-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide is COc1ccc(/C=N/NC(=O)c2cccc(Br)c2)cc1Cn1cc(Cl)cn1.
What is the InChIKey of 3-bromo-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide?
The InChIKey is QOKLTLZGFIWQBD-LSFURLLWSA-N. The full InChI is InChI=1S/C19H16BrClN4O2/c1-27-18-6-5-13(7-15(18)11-25-12-17(21)10-23-25)9-22-24-19(26)14-3-2-4-16(20)8-14/h2-10,12H,11H2,1H3,(H,24,26)/b22-9+.
What are the key properties of 3-bromo-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide?
3-bromo-N-[(E)-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide has a molecular weight of 447.72 g/mol, XLogP of 4.12, 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-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 6873946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).