N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]hexadecanamide

C27H42N4O2 — CID 135647384

IUPACN-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N/N=C/c1cn[nH]c1-c1ccc(OC)cc1
InChIInChI=1S/C27H42N4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(32)30-28-21-24-22-29-31-27(24)23-17-19-25(33-2)20-18-23/h17-22H,3-16H2,1-2H3,(H,29,31)(H,30,32)/b28-21+
InChIKeyWFGUQBPHYKNXRI-SGWCAAJKSA-N
MW454.66 g/mol
LogP7.02
Rot. Bonds18

About N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]hexadecanamide

N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]hexadecanamide (PubChem CID 135647384) has the molecular formula C27H42N4O2 and a molecular weight of 454.66 g/mol. Its IUPAC name is N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]hexadecanamide.

Molecular Properties

Compound NameN-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]hexadecanamide
PubChem CID135647384
Molecular FormulaC27H42N4O2
Molecular Weight454.66 g/mol
Exact Mass454.33
IUPAC NameN-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N/N=C/c1cn[nH]c1-c1ccc(OC)cc1
InChIInChI=1S/C27H42N4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(32)30-28-21-24-22-29-31-27(24)23-17-19-25(33-2)20-18-23/h17-22H,3-16H2,1-2H3,(H,29,31)(H,30,32)/b28-21+
InChIKeyWFGUQBPHYKNXRI-SGWCAAJKSA-N
XLogP7.02
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-4-propoxybenzamide
CID 3601077
4-fluoro-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135685168
N-[(4-methoxyphenyl)methylideneamino]nonanamide
CID 4175341
3-ethoxy-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135684065
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide
CID 136822504
N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]hexadecanamide
CID 136806672
N-[(Z)-(2-bromo-5-methoxyphenyl)methylideneamino]octadecanamide
CID 124632237
5-bromo-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]furan-2-carboxamide
CID 135685234
2-(4-chlorophenoxy)-N-[(Z)-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide
CID 136807840
2-(4-chlorophenoxy)-N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide
CID 4176450
4-hydroxy-3-methoxy-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135647372
N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]hexadecanamide
CID 51061304

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]hexadecanamide?
The IUPAC name of N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]hexadecanamide (CID 135647384) is N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]hexadecanamide.
What is the SMILES notation for N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]hexadecanamide?
The canonical SMILES for N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N/N=C/c1cn[nH]c1-c1ccc(OC)cc1.
What is the InChIKey of N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]hexadecanamide?
The InChIKey is WFGUQBPHYKNXRI-SGWCAAJKSA-N. The full InChI is InChI=1S/C27H42N4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(32)30-28-21-24-22-29-31-27(24)23-17-19-25(33-2)20-18-23/h17-22H,3-16H2,1-2H3,(H,29,31)(H,30,32)/b28-21+.
What are the key properties of N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]hexadecanamide?
N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]hexadecanamide has a molecular weight of 454.66 g/mol, XLogP of 7.02, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]hexadecanamide is sourced from PubChem (CID 135647384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).