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

C15H18N4O3 — CID 5402570

IUPACN-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
SMILESCOc1ccc(/C(C)=N/NC(=O)C[C@@H]2C(=O)NN=C2C)cc1
InChIInChI=1S/C15H18N4O3/c1-9(11-4-6-12(22-3)7-5-11)16-18-14(20)8-13-10(2)17-19-15(13)21/h4-7,13H,8H2,1-3H3,(H,18,20)(H,19,21)/b16-9+/t13-/m0/s1
InChIKeyCIUALYPEVLMAJT-WFSQQTBHSA-N
MW302.33 g/mol
LogP1.05
Rot. Bonds5

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

N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide (PubChem CID 5402570) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
PubChem CID5402570
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC NameN-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
SMILESCOc1ccc(/C(C)=N/NC(=O)C[C@@H]2C(=O)NN=C2C)cc1
InChIInChI=1S/C15H18N4O3/c1-9(11-4-6-12(22-3)7-5-11)16-18-14(20)8-13-10(2)17-19-15(13)21/h4-7,13H,8H2,1-3H3,(H,18,20)(H,19,21)/b16-9+/t13-/m0/s1
InChIKeyCIUALYPEVLMAJT-WFSQQTBHSA-N
XLogP1.05
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 98050911
2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 2875260
N-[(E)-1-(4-methoxyphenyl)ethylideneamino]butanamide
CID 17340092
N,N'-bis[1-(4-methoxyphenyl)ethylideneamino]octanediamide
CID 3411990
N,N'-bis[1-(4-methoxyphenyl)ethylideneamino]oxamide
CID 4100154
N-[1-(4-ethylphenyl)ethylideneamino]-2-(4-methoxyphenyl)acetamide
CID 4247577
N-[1-(4-hydroxyphenyl)ethylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 914096
2-anilino-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 7784236
2-(4-bromophenoxy)-N-[1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 3466806
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-methoxyanilino)acetamide
CID 136742559
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-2-methylpropanamide
CID 27877650
N-[1-(4-methoxyphenyl)ethylideneamino]-2-naphthalen-2-yloxyacetamide
CID 4109084

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide?
The IUPAC name of N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide (CID 5402570) is N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide.
What is the SMILES notation for N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide?
The canonical SMILES for N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide is COc1ccc(/C(C)=N/NC(=O)C[C@@H]2C(=O)NN=C2C)cc1.
What is the InChIKey of N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide?
The InChIKey is CIUALYPEVLMAJT-WFSQQTBHSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-9(11-4-6-12(22-3)7-5-11)16-18-14(20)8-13-10(2)17-19-15(13)21/h4-7,13H,8H2,1-3H3,(H,18,20)(H,19,21)/b16-9+/t13-/m0/s1.
What are the key properties of N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide?
N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide has a molecular weight of 302.33 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide is sourced from PubChem (CID 5402570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).