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

C13H14N4O3 — CID 135451379

IUPACN-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide
SMILESCC1=NNC(=O)C1CC(=O)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C13H14N4O3/c1-8-11(13(20)17-15-8)6-12(19)16-14-7-9-2-4-10(18)5-3-9/h2-5,7,11,18H,6H2,1H3,(H,16,19)(H,17,20)/b14-7+
InChIKeyLXHQHAUAZUQPKV-VGOFMYFVSA-N
MW274.28 g/mol
LogP0.35
Rot. Bonds4

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

N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide (PubChem CID 135451379) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide
PubChem CID135451379
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC NameN-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide
SMILESCC1=NNC(=O)C1CC(=O)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C13H14N4O3/c1-8-11(13(20)17-15-8)6-12(19)16-14-7-9-2-4-10(18)5-3-9/h2-5,7,11,18H,6H2,1H3,(H,16,19)(H,17,20)/b14-7+
InChIKeyLXHQHAUAZUQPKV-VGOFMYFVSA-N
XLogP0.35
TPSA103.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.35
H-Bond Donors ≤ 53
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)-(4-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide?
The IUPAC name of N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide (CID 135451379) is N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide.
What is the SMILES notation for N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide?
The canonical SMILES for N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide is CC1=NNC(=O)C1CC(=O)N/N=C/c1ccc(O)cc1.
What is the InChIKey of N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide?
The InChIKey is LXHQHAUAZUQPKV-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-8-11(13(20)17-15-8)6-12(19)16-14-7-9-2-4-10(18)5-3-9/h2-5,7,11,18H,6H2,1H3,(H,16,19)(H,17,20)/b14-7+.
What are the key properties of N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide?
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide has a molecular weight of 274.28 g/mol, XLogP of 0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide is sourced from PubChem (CID 135451379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).