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

C21H22N4O3 — CID 135614667

IUPAC3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(O)c(/C=N/NC(=O)c2cccc(Cn3nc(C)cc3C)c2)c1
InChIInChI=1S/C21H22N4O3/c1-14-9-15(2)25(24-14)13-16-5-4-6-17(10-16)21(27)23-22-12-18-11-19(28-3)7-8-20(18)26/h4-12,26H,13H2,1-3H3,(H,23,27)/b22-12+
InChIKeyMNQYEPQTFCIVBR-WSDLNYQXSA-N
MW378.43 g/mol
LogP3.03
Rot. Bonds6

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

3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide (PubChem CID 135614667) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
PubChem CID135614667
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(O)c(/C=N/NC(=O)c2cccc(Cn3nc(C)cc3C)c2)c1
InChIInChI=1S/C21H22N4O3/c1-14-9-15(2)25(24-14)13-16-5-4-6-17(10-16)21(27)23-22-12-18-11-19(28-3)7-8-20(18)26/h4-12,26H,13H2,1-3H3,(H,23,27)/b22-12+
InChIKeyMNQYEPQTFCIVBR-WSDLNYQXSA-N
XLogP3.03
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(Z)-(2-methylphenyl)methylideneamino]benzamide
CID 5397578
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 136904996
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
CID 6874622
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-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 3572912
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135716114
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(7-methoxyquinolin-3-yl)benzamide
CID 95744908
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 135533865
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
CID 135733998
N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 135842140
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide;hydrate
CID 139085490

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide (CID 135614667) is 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide is COc1ccc(O)c(/C=N/NC(=O)c2cccc(Cn3nc(C)cc3C)c2)c1.
What is the InChIKey of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is MNQYEPQTFCIVBR-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14-9-15(2)25(24-14)13-16-5-4-6-17(10-16)21(27)23-22-12-18-11-19(28-3)7-8-20(18)26/h4-12,26H,13H2,1-3H3,(H,23,27)/b22-12+.
What are the key properties of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 378.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 135614667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).