N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide

C14H16N4O4 — CID 135437779

IUPACN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide
SMILESCOc1cc(/C=N/NC(=O)CC2C(=O)NN=C2C)ccc1O
InChIInChI=1S/C14H16N4O4/c1-8-10(14(21)18-16-8)6-13(20)17-15-7-9-3-4-11(19)12(5-9)22-2/h3-5,7,10,19H,6H2,1-2H3,(H,17,20)(H,18,21)/b15-7+
InChIKeyBUQTUFZNEBEFLZ-VIZOYTHASA-N
MW304.31 g/mol
LogP0.36
Rot. Bonds5

About N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide (PubChem CID 135437779) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide
PubChem CID135437779
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide
SMILESCOc1cc(/C=N/NC(=O)CC2C(=O)NN=C2C)ccc1O
InChIInChI=1S/C14H16N4O4/c1-8-10(14(21)18-16-8)6-13(20)17-15-7-9-3-4-11(19)12(5-9)22-2/h3-5,7,10,19H,6H2,1-2H3,(H,17,20)(H,18,21)/b15-7+
InChIKeyBUQTUFZNEBEFLZ-VIZOYTHASA-N
XLogP0.36
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

5-[(2E)-2-(4-hydroxy-3-methoxybenzylidene)hydrazinyl]-6-methyl-1,2,4-triazin-3-ol
CID 135412161
N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidene]cyclopentanecarbohydrazide
CID 135647873
N'-[(E)-(3-ethoxy-2-hydroxyphenyl)methylidene]cyclopentanecarbohydrazide
CID 135647876
N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylidene]-6-oxo-1,6-dihydropyridazine-3-carbohydrazide
CID 135650553
(2E)-2-benzylidene-4-hydroxy-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]butanehydrazide
CID 135517042
(5-Methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-acetic acid [1-(4-hydroxy-3-methoxy-phenyl)-eth-(Z)-ylidene]-hydrazide
CID 135521456
4-Methyl-5-oxo-4,5-dihydro-1H-pyrazole-3-carboxylic acid (4-methoxy-benzylidene)-hydrazide
CID 6301199
N'-[(E)-(3,4-dimethoxyphenyl)methylidene]-6-oxo-1,6-dihydropyridazine-3-carbohydrazide
CID 6884269
N'-(3-hydroxy-4-methoxybenzylidene)-3-phenylpropanohydrazide
CID 9556614
3-(3,4-dihydroxyphenyl)-N'-(2,5-dimethoxybenzylidene)propanohydrazide
CID 9563544
N'-[(E)-(2,5-dimethoxyphenyl)methylidene]-2-(3-hydroxy-5-methyl-4H-pyrazol-4-yl)acetohydrazide
CID 9636377
3-(3,4-dimethoxyphenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 11075802

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide (CID 135437779) is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide is COc1cc(/C=N/NC(=O)CC2C(=O)NN=C2C)ccc1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide?
The InChIKey is BUQTUFZNEBEFLZ-VIZOYTHASA-N. The full InChI is InChI=1S/C14H16N4O4/c1-8-10(14(21)18-16-8)6-13(20)17-15-7-9-3-4-11(19)12(5-9)22-2/h3-5,7,10,19H,6H2,1-2H3,(H,17,20)(H,18,21)/b15-7+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide?
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide has a molecular weight of 304.31 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide is sourced from PubChem (CID 135437779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).