N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide

C12H12N4O4 — CID 135497969

IUPACN-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide
SMILESCC1C(=O)NN=C1C(=O)N/N=C\c1ccc(O)cc1O
InChIInChI=1S/C12H12N4O4/c1-6-10(14-16-11(6)19)12(20)15-13-5-7-2-3-8(17)4-9(7)18/h2-6,17-18H,1H3,(H,15,20)(H,16,19)/b13-5-
InChIKeyAAKUPJTYLNKERK-ACAGNQJTSA-N
MW276.25 g/mol
LogP-0.33
Rot. Bonds3

About N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide

N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide (PubChem CID 135497969) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide
PubChem CID135497969
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC NameN-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide
SMILESCC1C(=O)NN=C1C(=O)N/N=C\c1ccc(O)cc1O
InChIInChI=1S/C12H12N4O4/c1-6-10(14-16-11(6)19)12(20)15-13-5-7-2-3-8(17)4-9(7)18/h2-6,17-18H,1H3,(H,15,20)(H,16,19)/b13-5-
InChIKeyAAKUPJTYLNKERK-ACAGNQJTSA-N
XLogP-0.33
TPSA123.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 5-0.33
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'~1~,N'~2~-bis(2,4-dihydroxybenzylidene)ethanedihydrazide
CID 135576680
N'-(2,4-dihydroxybenzylidene)cyclopropanecarbohydrazide
CID 135643065
N'-[1-(2,4-dihydroxyphenyl)ethylidene]octanohydrazide
CID 135401351
Benzylidenehydrazine derivative, 11
CID 135922677
2-{(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl}-2-oxoacetamide
CID 135510253
N'-(2,4-Dihydroxybenzylidene)acetohydrazide
CID 135615765
N'-[1-(2,4-dihydroxyphenyl)ethylidene]nonanohydrazide
CID 135401352
N'~1~,N'~6~-bis[(E)-(2,4-dihydroxyphenyl)methylidene]hexanedihydrazide
CID 135555030
N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanediamide
CID 136998804
N'-(2,4-dihydroxybenzylidene)-2-phenylacetohydrazide
CID 135478301
3-(4-hydroxyphenyl)-N-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]propanamide
CID 136167958
N'-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]oxamide
CID 136167960

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide?
The IUPAC name of N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide (CID 135497969) is N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide.
What is the SMILES notation for N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide?
The canonical SMILES for N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide is CC1C(=O)NN=C1C(=O)N/N=C\c1ccc(O)cc1O.
What is the InChIKey of N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide?
The InChIKey is AAKUPJTYLNKERK-ACAGNQJTSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-6-10(14-16-11(6)19)12(20)15-13-5-7-2-3-8(17)4-9(7)18/h2-6,17-18H,1H3,(H,15,20)(H,16,19)/b13-5-.
What are the key properties of N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide?
N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide has a molecular weight of 276.25 g/mol, XLogP of -0.33, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 135497969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).