methyl 4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinylidene]methyl]benzoate

C16H18N4O3 — CID 46804575

IUPACmethyl 4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/NC(=O)Cn2nc(C)cc2C)cc1
InChIInChI=1S/C16H18N4O3/c1-11-8-12(2)20(19-11)10-15(21)18-17-9-13-4-6-14(7-5-13)16(22)23-3/h4-9H,10H2,1-3H3,(H,18,21)/b17-9+
InChIKeyMRXIGHVLZWQSGB-RQZCQDPDSA-N
MW314.35 g/mol
LogP1.44
Rot. Bonds5

About methyl 4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinylidene]methyl]benzoate

methyl 4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinylidene]methyl]benzoate (PubChem CID 46804575) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is methyl 4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinylidene]methyl]benzoate
PubChem CID46804575
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Namemethyl 4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/NC(=O)Cn2nc(C)cc2C)cc1
InChIInChI=1S/C16H18N4O3/c1-11-8-12(2)20(19-11)10-15(21)18-17-9-13-4-6-14(7-5-13)16(22)23-3/h4-9H,10H2,1-3H3,(H,18,21)/b17-9+
InChIKeyMRXIGHVLZWQSGB-RQZCQDPDSA-N
XLogP1.44
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 6889379
2-(3,5-dimethylpyrazol-1-yl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 5400153
2-(3,5-dimethylpyrazol-1-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136663517
2-(3,5-dimethylpyrazol-1-yl)-N-[(3-hydroxyphenyl)methylideneamino]acetamide
CID 745941
N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 135688704
2-(3,5-dimethylpyrazol-1-yl)-N-[(4-ethoxy-3-hydroxyphenyl)methylideneamino]acetamide
CID 3418713
N-[(E)-(3-bromophenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 6887625
N-[(E)-(2-chlorophenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 6886093
N-[(2,4-dichlorophenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 937151
N-[[4-(dimethylamino)phenyl]methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 917196
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 135582558
methyl 4-[(Z)-[[2-(2-oxo-1-pyridinyl)acetyl]hydrazinylidene]methyl]benzoate
CID 8883336

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinylidene]methyl]benzoate (CID 46804575) is methyl 4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(/C=N/NC(=O)Cn2nc(C)cc2C)cc1.
What is the InChIKey of methyl 4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinylidene]methyl]benzoate?
The InChIKey is MRXIGHVLZWQSGB-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-11-8-12(2)20(19-11)10-15(21)18-17-9-13-4-6-14(7-5-13)16(22)23-3/h4-9H,10H2,1-3H3,(H,18,21)/b17-9+.
What are the key properties of methyl 4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinylidene]methyl]benzoate?
methyl 4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinylidene]methyl]benzoate has a molecular weight of 314.35 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 46804575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).