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

C19H16BrClN4O2 — CID 12004878

IUPAC4-bromo-N-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1ccc(C=NNC(=O)c2ccc(Br)cc2)cc1Cn1cc(Cl)cn1
InChIInChI=1S/C19H16BrClN4O2/c1-27-18-7-2-13(8-15(18)11-25-12-17(21)10-23-25)9-22-24-19(26)14-3-5-16(20)6-4-14/h2-10,12H,11H2,1H3,(H,24,26)
InChIKeyIDENMZZQOVIJOU-UHFFFAOYSA-N
MW447.72 g/mol
LogP4.12
Rot. Bonds6

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

4-bromo-N-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide (PubChem CID 12004878) has the molecular formula C19H16BrClN4O2 and a molecular weight of 447.72 g/mol. Its IUPAC name is 4-bromo-N-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide
PubChem CID12004878
Molecular FormulaC19H16BrClN4O2
Molecular Weight447.72 g/mol
Exact Mass446.01
IUPAC Name4-bromo-N-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1ccc(C=NNC(=O)c2ccc(Br)cc2)cc1Cn1cc(Cl)cn1
InChIInChI=1S/C19H16BrClN4O2/c1-27-18-7-2-13(8-15(18)11-25-12-17(21)10-23-25)9-22-24-19(26)14-3-5-16(20)6-4-14/h2-10,12H,11H2,1H3,(H,24,26)
InChIKeyIDENMZZQOVIJOU-UHFFFAOYSA-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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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
5-bromo-N'-[(E)-{3-[(4-chloro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}methylidene]-2-hydroxybenzohydrazide
CID 6879648
(E)-N-[(E)-(4-bromophenyl)methylideneamino]-2-(4-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 44569736
4-[(4-chloro-1H-pyrazol-1-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 2168960
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
(E)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542638

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide (CID 12004878) is 4-bromo-N-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide is COc1ccc(C=NNC(=O)c2ccc(Br)cc2)cc1Cn1cc(Cl)cn1.
What is the InChIKey of 4-bromo-N-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide?
The InChIKey is IDENMZZQOVIJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN4O2/c1-27-18-7-2-13(8-15(18)11-25-12-17(21)10-23-25)9-22-24-19(26)14-3-5-16(20)6-4-14/h2-10,12H,11H2,1H3,(H,24,26).
What are the key properties of 4-bromo-N-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide?
4-bromo-N-[[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 4-bromo-N-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 12004878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).