N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide

C14H16N4O4 — CID 135679266

IUPACN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide
SMILESC=C1NNC(=O)C1CCC(=O)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C14H16N4O4/c1-8-11(14(22)18-16-8)4-5-13(21)17-15-7-9-2-3-10(19)6-12(9)20/h2-3,6-7,11,16,19-20H,1,4-5H2,(H,17,21)(H,18,22)/b15-7+
InChIKeyOYBKYWNFZVYKAJ-VIZOYTHASA-N
MW304.31 g/mol
LogP0.09
Rot. Bonds5

About N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide

N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide (PubChem CID 135679266) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide
PubChem CID135679266
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide
SMILESC=C1NNC(=O)C1CCC(=O)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C14H16N4O4/c1-8-11(14(22)18-16-8)4-5-13(21)17-15-7-9-2-3-10(19)6-12(9)20/h2-3,6-7,11,16,19-20H,1,4-5H2,(H,17,21)(H,18,22)/b15-7+
InChIKeyOYBKYWNFZVYKAJ-VIZOYTHASA-N
XLogP0.09
TPSA123.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.09
H-Bond Donors ≤ 55
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-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N'-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]butanediamide
CID 135458919
3-(3-methylidene-5-oxopyrazolidin-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 4220480
N-[(E)-1H-indol-3-ylmethylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide
CID 135615647
N,N'-bis[(2,4-dihydroxyphenyl)methylideneamino]dodecanediamide
CID 3615111
N,N'-bis[(2,4-dihydroxyphenyl)methylideneamino]octanediamide
CID 4632012
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide
CID 4113119
N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]propanediamide
CID 135648812
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-hydrazinyl-4-oxobutanamide
CID 135777435
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide
CID 135473330
N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]oxamide
CID 135576680
N-(4-chlorophenyl)-N'-[(2,4-dihydroxyphenyl)methylideneamino]butanediamide
CID 2293021
[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
CID 136700894

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide?
The IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide (CID 135679266) is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide.
What is the SMILES notation for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide?
The canonical SMILES for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide is C=C1NNC(=O)C1CCC(=O)N/N=C/c1ccc(O)cc1O.
What is the InChIKey of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide?
The InChIKey is OYBKYWNFZVYKAJ-VIZOYTHASA-N. The full InChI is InChI=1S/C14H16N4O4/c1-8-11(14(22)18-16-8)4-5-13(21)17-15-7-9-2-3-10(19)6-12(9)20/h2-3,6-7,11,16,19-20H,1,4-5H2,(H,17,21)(H,18,22)/b15-7+.
What are the key properties of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide?
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide has a molecular weight of 304.31 g/mol, XLogP of 0.09, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide is sourced from PubChem (CID 135679266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).