N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide

C15H18N4O4 — CID 136803648

IUPACN-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
SMILESCCOc1cc(/C=N\NC(=O)C[C@H]2C(=O)NN=C2C)ccc1O
InChIInChI=1S/C15H18N4O4/c1-3-23-13-6-10(4-5-12(13)20)8-16-18-14(21)7-11-9(2)17-19-15(11)22/h4-6,8,11,20H,3,7H2,1-2H3,(H,18,21)(H,19,22)/b16-8-/t11-/m1/s1
InChIKeyYQWLLTDDXWXDID-OUZNOSRWSA-N
MW318.33 g/mol
LogP0.75
Rot. Bonds6

About N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide

N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide (PubChem CID 136803648) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
PubChem CID136803648
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC NameN-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
SMILESCCOc1cc(/C=N\NC(=O)C[C@H]2C(=O)NN=C2C)ccc1O
InChIInChI=1S/C15H18N4O4/c1-3-23-13-6-10(4-5-12(13)20)8-16-18-14(21)7-11-9(2)17-19-15(11)22/h4-6,8,11,20H,3,7H2,1-2H3,(H,18,21)(H,19,22)/b16-8-/t11-/m1/s1
InChIKeyYQWLLTDDXWXDID-OUZNOSRWSA-N
XLogP0.75
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.75
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

N-[(Z)-(4-bromophenyl)methylideneamino]-2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 5415045
N,N'-bis[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]butanediamide
CID 135884833
N-[(Z)-(3-bromophenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 5405345
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(5-oxopyrazolidin-3-yl)acetamide
CID 137265593
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide
CID 135473330
N,N'-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]decanediamide
CID 135458926
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 136815433
[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
CID 135422189
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide
CID 4113119
2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 2878758
2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 5402530
2-(cyclohexylamino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137094323

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide?
The IUPAC name of N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide (CID 136803648) is N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide.
What is the SMILES notation for N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide?
The canonical SMILES for N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide is CCOc1cc(/C=N\NC(=O)C[C@H]2C(=O)NN=C2C)ccc1O.
What is the InChIKey of N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide?
The InChIKey is YQWLLTDDXWXDID-OUZNOSRWSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-3-23-13-6-10(4-5-12(13)20)8-16-18-14(21)7-11-9(2)17-19-15(11)22/h4-6,8,11,20H,3,7H2,1-2H3,(H,18,21)(H,19,22)/b16-8-/t11-/m1/s1.
What are the key properties of N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide?
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide has a molecular weight of 318.33 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide is sourced from PubChem (CID 136803648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).