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

C20H19BrN4O — CID 3986151

IUPACN-[(3-bromophenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
SMILESCc1cc(C)n(Cc2ccc(C(=O)NN=Cc3cccc(Br)c3)cc2)n1
InChIInChI=1S/C20H19BrN4O/c1-14-10-15(2)25(24-14)13-16-6-8-18(9-7-16)20(26)23-22-12-17-4-3-5-19(21)11-17/h3-12H,13H2,1-2H3,(H,23,26)
InChIKeyBWEBMZVSJQTGCT-UHFFFAOYSA-N
MW411.30 g/mol
LogP4.07
Rot. Bonds5

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

N-[(3-bromophenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide (PubChem CID 3986151) has the molecular formula C20H19BrN4O and a molecular weight of 411.30 g/mol. Its IUPAC name is N-[(3-bromophenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
PubChem CID3986151
Molecular FormulaC20H19BrN4O
Molecular Weight411.30 g/mol
Exact Mass410.07
IUPAC NameN-[(3-bromophenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
SMILESCc1cc(C)n(Cc2ccc(C(=O)NN=Cc3cccc(Br)c3)cc2)n1
InChIInChI=1S/C20H19BrN4O/c1-14-10-15(2)25(24-14)13-16-6-8-18(9-7-16)20(26)23-22-12-17-4-3-5-19(21)11-17/h3-12H,13H2,1-2H3,(H,23,26)
InChIKeyBWEBMZVSJQTGCT-UHFFFAOYSA-N
XLogP4.07
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 6253764
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(pyridin-3-ylmethylideneamino)benzamide
CID 724393
N-[(E)-(3-bromophenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 6887625
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 6874502
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135716114
N-[(Z)-(4-chlorophenyl)methylideneamino]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 6106433
N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 135842140
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
CID 6874622
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 135533865
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 3606086
N-(4-bromophenyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 94872709
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide
CID 5397578

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-[(3-bromophenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide (CID 3986151) is N-[(3-bromophenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(3-bromophenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[(3-bromophenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide is Cc1cc(C)n(Cc2ccc(C(=O)NN=Cc3cccc(Br)c3)cc2)n1.
What is the InChIKey of N-[(3-bromophenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The InChIKey is BWEBMZVSJQTGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O/c1-14-10-15(2)25(24-14)13-16-6-8-18(9-7-16)20(26)23-22-12-17-4-3-5-19(21)11-17/h3-12H,13H2,1-2H3,(H,23,26).
What are the key properties of N-[(3-bromophenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide?
N-[(3-bromophenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide has a molecular weight of 411.30 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 3986151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).