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

C13H14N4O4 — CID 135473330

IUPACN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide
SMILESCC1=NNC(=O)C1CC(=O)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C13H14N4O4/c1-7-10(13(21)17-15-7)5-12(20)16-14-6-8-2-3-9(18)4-11(8)19/h2-4,6,10,18-19H,5H2,1H3,(H,16,20)(H,17,21)/b14-6+
InChIKeyVJCJIWIANYGYTE-MKMNVTDBSA-N
MW290.28 g/mol
LogP0.06
Rot. Bonds4

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

N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide (PubChem CID 135473330) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide
PubChem CID135473330
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide
SMILESCC1=NNC(=O)C1CC(=O)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C13H14N4O4/c1-7-10(13(21)17-15-7)5-12(20)16-14-6-8-2-3-9(18)4-11(8)19/h2-4,6,10,18-19H,5H2,1H3,(H,16,20)(H,17,21)/b14-6+
InChIKeyVJCJIWIANYGYTE-MKMNVTDBSA-N
XLogP0.06
TPSA123.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 136828033
N-[(Z)-(4-bromophenyl)methylideneamino]-2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 5415045
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 136815433
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 136803648
N-[(Z)-(3-bromophenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 5405345
N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]propanediamide
CID 135648812
2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-(pyridin-3-ylmethylideneamino)acetamide
CID 3787566
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 136780667
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N'-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]butanediamide
CID 135458919
[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
CID 136700894
2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 2878758
N-[(3-hydroxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide;hydrochloride
CID 171156835

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide?
The IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide (CID 135473330) is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide.
What is the SMILES notation for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide?
The canonical SMILES for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide is CC1=NNC(=O)C1CC(=O)N/N=C/c1ccc(O)cc1O.
What is the InChIKey of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide?
The InChIKey is VJCJIWIANYGYTE-MKMNVTDBSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-7-10(13(21)17-15-7)5-12(20)16-14-6-8-2-3-9(18)4-11(8)19/h2-4,6,10,18-19H,5H2,1H3,(H,16,20)(H,17,21)/b14-6+.
What are the key properties of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide?
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide has a molecular weight of 290.28 g/mol, XLogP of 0.06, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide is sourced from PubChem (CID 135473330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).