3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide

C23H24N4O2 — CID 3572912

IUPAC3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
SMILESC=CCc1cccc(C=NNC(=O)c2cccc(Cn3nc(C)cc3C)c2)c1O
InChIInChI=1S/C23H24N4O2/c1-4-7-19-9-6-11-21(22(19)28)14-24-25-23(29)20-10-5-8-18(13-20)15-27-17(3)12-16(2)26-27/h4-6,8-14,28H,1,7,15H2,2-3H3,(H,25,29)
InChIKeyACPHVAAEDNBQGU-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.75
Rot. Bonds7

About 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide

3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide (PubChem CID 3572912) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
PubChem CID3572912
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
SMILESC=CCc1cccc(C=NNC(=O)c2cccc(Cn3nc(C)cc3C)c2)c1O
InChIInChI=1S/C23H24N4O2/c1-4-7-19-9-6-11-21(22(19)28)14-24-25-23(29)20-10-5-8-18(13-20)15-27-17(3)12-16(2)26-27/h4-6,8-14,28H,1,7,15H2,2-3H3,(H,25,29)
InChIKeyACPHVAAEDNBQGU-UHFFFAOYSA-N
XLogP3.75
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 3606086
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide
CID 5397578
N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide
CID 1268478
N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide
CID 135688732
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6165907
N-[(Z)-(4-chlorophenyl)methylideneamino]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 6106433
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
CID 6874622
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 135614667
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 136904996
1-benzyl-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitropyrazole-5-carboxamide
CID 4070769
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 135533865
N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitrobenzamide
CID 136663059

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide?
The IUPAC name of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide (CID 3572912) is 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide is C=CCc1cccc(C=NNC(=O)c2cccc(Cn3nc(C)cc3C)c2)c1O.
What is the InChIKey of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide?
The InChIKey is ACPHVAAEDNBQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-4-7-19-9-6-11-21(22(19)28)14-24-25-23(29)20-10-5-8-18(13-20)15-27-17(3)12-16(2)26-27/h4-6,8-14,28H,1,7,15H2,2-3H3,(H,25,29).
What are the key properties of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide?
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide has a molecular weight of 388.47 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 3572912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).