4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide

C23H24N4O2 — CID 3606086

IUPAC4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
SMILESC=CCc1cccc(C=NNC(=O)c2ccc(Cn3nc(C)cc3C)cc2)c1O
InChIInChI=1S/C23H24N4O2/c1-4-6-19-7-5-8-21(22(19)28)14-24-25-23(29)20-11-9-18(10-12-20)15-27-17(3)13-16(2)26-27/h4-5,7-14,28H,1,6,15H2,2-3H3,(H,25,29)
InChIKeySHFUJRDCIKUFHH-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.75
Rot. Bonds7

About 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide (PubChem CID 3606086) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
PubChem CID3606086
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
SMILESC=CCc1cccc(C=NNC(=O)c2ccc(Cn3nc(C)cc3C)cc2)c1O
InChIInChI=1S/C23H24N4O2/c1-4-6-19-7-5-8-21(22(19)28)14-24-25-23(29)20-11-9-18(10-12-20)15-27-17(3)13-16(2)26-27/h4-5,7-14,28H,1,6,15H2,2-3H3,(H,25,29)
InChIKeySHFUJRDCIKUFHH-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

3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 3572912
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 135533865
N-[(3-bromophenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 3986151
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide
CID 5397578
N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 135842140
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(pyridin-3-ylmethylideneamino)benzamide
CID 724393
N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide
CID 135688732
N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide
CID 1268478
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6165907
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 6253764
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 6874502
1-benzyl-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitropyrazole-5-carboxamide
CID 4070769

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide (CID 3606086) is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide is C=CCc1cccc(C=NNC(=O)c2ccc(Cn3nc(C)cc3C)cc2)c1O.
What is the InChIKey of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide?
The InChIKey is SHFUJRDCIKUFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-4-6-19-7-5-8-21(22(19)28)14-24-25-23(29)20-11-9-18(10-12-20)15-27-17(3)13-16(2)26-27/h4-5,7-14,28H,1,6,15H2,2-3H3,(H,25,29).
What are the key properties of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide?
4-[(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 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 3606086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).