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

C15H18N4O4 — CID 135521456

IUPACN-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
SMILESCOc1cc(/C(C)=N/NC(=O)Cc2c(C)[nH][nH]c2=O)ccc1O
InChIInChI=1S/C15H18N4O4/c1-8(10-4-5-12(20)13(6-10)23-3)16-18-14(21)7-11-9(2)17-19-15(11)22/h4-6,20H,7H2,1-3H3,(H,18,21)(H2,17,19,22)/b16-8+
InChIKeyPOXJATRQGWSYJM-LZYBPNLTSA-N
MW318.33 g/mol
LogP0.81
Rot. Bonds5

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

N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide (PubChem CID 135521456) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
PubChem CID135521456
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC NameN-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
SMILESCOc1cc(/C(C)=N/NC(=O)Cc2c(C)[nH][nH]c2=O)ccc1O
InChIInChI=1S/C15H18N4O4/c1-8(10-4-5-12(20)13(6-10)23-3)16-18-14(21)7-11-9(2)17-19-15(11)22/h4-6,20H,7H2,1-3H3,(H,18,21)(H2,17,19,22)/b16-8+
InChIKeyPOXJATRQGWSYJM-LZYBPNLTSA-N
XLogP0.81
TPSA119.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
The IUPAC name of N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide (CID 135521456) is N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide.
What is the SMILES notation for N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
The canonical SMILES for N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide is COc1cc(/C(C)=N/NC(=O)Cc2c(C)[nH][nH]c2=O)ccc1O.
What is the InChIKey of N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
The InChIKey is POXJATRQGWSYJM-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-8(10-4-5-12(20)13(6-10)23-3)16-18-14(21)7-11-9(2)17-19-15(11)22/h4-6,20H,7H2,1-3H3,(H,18,21)(H2,17,19,22)/b16-8+.
What are the key properties of N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide has a molecular weight of 318.33 g/mol, XLogP of 0.81, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide is sourced from PubChem (CID 135521456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).