3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide

C16H20N4O3 — CID 135650437

IUPAC3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N/NC(=O)CCn2nc(C)cc2C)ccc1O
InChIInChI=1S/C16H20N4O3/c1-11-8-12(2)20(19-11)7-6-16(22)18-17-10-13-4-5-14(21)15(9-13)23-3/h4-5,8-10,21H,6-7H2,1-3H3,(H,18,22)/b17-10+
InChIKeySLXWUPXUPCRQDK-LICLKQGHSA-N
MW316.36 g/mol
LogP1.75
Rot. Bonds6

About 3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide

3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (PubChem CID 135650437) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
PubChem CID135650437
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N/NC(=O)CCn2nc(C)cc2C)ccc1O
InChIInChI=1S/C16H20N4O3/c1-11-8-12(2)20(19-11)7-6-16(22)18-17-10-13-4-5-14(21)15(9-13)23-3/h4-5,8-10,21H,6-7H2,1-3H3,(H,18,22)/b17-10+
InChIKeySLXWUPXUPCRQDK-LICLKQGHSA-N
XLogP1.75
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
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

3-(1H-1,2,3-Benzotriazol-1-YL)N'-(3-ethoxy-4-hydroxybenzylidene)propanohydrazide
CID 135635860
3-(1H-1,2,3-Benzotriazol-1-YL)-N'-(4-HO-3-methoxybenzylidene)propanohydrazide
CID 135517146
3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide
CID 6882781
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N'-[(1E)-1-(4-hydroxy-3-methoxyphenyl)ethylidene]acetohydrazide
CID 135613620
N'-[(E)-1,3-benzodioxol-5-ylmethylidene]-2-(5-methyl-1H-pyrazol-1-yl)acetohydrazide
CID 6891040
(E)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N'-(4-hydroxy-3-methoxybenzylidene)propanehydrazide
CID 135476871
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylidene]propanehydrazide
CID 135517118
4-[(E)-2-[1-benzyl-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrazol-5-yl]ethenyl]-2-methoxyphenol
CID 136505182
(E)-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N'-(4-hydroxy-3-methoxybenzylidene)acetohydrazide
CID 135439748
N'-[(1E)-1,3-benzodioxol-5-ylmethylene]-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetohydrazide
CID 9647433
2-(1H-1,2,3-benzotriazol-1-yl)-N'-(4-hydroxy-3-methoxybenzylidene)propanohydrazide
CID 135490328
3-(3,5-dimethyl-1H-pyrazol-1-yl)-N'-[(E)-(2-hydroxyphenyl)methylidene]propanehydrazide
CID 135517054

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (CID 135650437) is 3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is COc1cc(/C=N/NC(=O)CCn2nc(C)cc2C)ccc1O.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The InChIKey is SLXWUPXUPCRQDK-LICLKQGHSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-11-8-12(2)20(19-11)7-6-16(22)18-17-10-13-4-5-14(21)15(9-13)23-3/h4-5,8-10,21H,6-7H2,1-3H3,(H,18,22)/b17-10+.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide has a molecular weight of 316.36 g/mol, XLogP of 1.75, 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)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135650437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).