N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-hydroxybenzamide

C20H20N4O3 — CID 4115295

IUPACN-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
SMILESCc1ccc(-n2[nH]c(C)c(C=NNC(=O)c3ccc(O)cc3)c2=O)cc1C
InChIInChI=1S/C20H20N4O3/c1-12-4-7-16(10-13(12)2)24-20(27)18(14(3)23-24)11-21-22-19(26)15-5-8-17(25)9-6-15/h4-11,23,25H,1-3H3,(H,22,26)
InChIKeyAPIFWLPCFBZWKL-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.56
Rot. Bonds4

About N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-hydroxybenzamide

N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 4115295) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
PubChem CID4115295
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC NameN-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
SMILESCc1ccc(-n2[nH]c(C)c(C=NNC(=O)c3ccc(O)cc3)c2=O)cc1C
InChIInChI=1S/C20H20N4O3/c1-12-4-7-16(10-13(12)2)24-20(27)18(14(3)23-24)11-21-22-19(26)15-5-8-17(25)9-6-15/h4-11,23,25H,1-3H3,(H,22,26)
InChIKeyAPIFWLPCFBZWKL-UHFFFAOYSA-N
XLogP2.56
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
CID 135579257
N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide
CID 136854041
N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 135417025
N-[(Z)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 136728788
N-[(Z)-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 137302245
N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 135458236
N-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 4913811
N-[[5-methyl-2-(2-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 136854024
4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 135628424
N-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 3684794
N-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 136854058
N-[[4-(3,4-dimethylphenyl)-2-hydroxy-1H-indol-3-yl]methylideneamino]-4-hydroxybenzamide
CID 173140923

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-hydroxybenzamide (CID 4115295) is N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-hydroxybenzamide is Cc1ccc(-n2[nH]c(C)c(C=NNC(=O)c3ccc(O)cc3)c2=O)cc1C.
What is the InChIKey of N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is APIFWLPCFBZWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-12-4-7-16(10-13(12)2)24-20(27)18(14(3)23-24)11-21-22-19(26)15-5-8-17(25)9-6-15/h4-11,23,25H,1-3H3,(H,22,26).
What are the key properties of N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-hydroxybenzamide?
N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 364.41 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 4115295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).