N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide

C13H13N5O4 — CID 135630547

IUPACN-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
SMILESC/C(=N\NC(=O)Cn1cc([N+](=O)[O-])cn1)c1ccc(O)cc1
InChIInChI=1S/C13H13N5O4/c1-9(10-2-4-12(19)5-3-10)15-16-13(20)8-17-7-11(6-14-17)18(21)22/h2-7,19H,8H2,1H3,(H,16,20)/b15-9+
InChIKeyFIXSCXTUAKXVIM-OQLLNIDSSA-N
MW303.28 g/mol
LogP1.04
Rot. Bonds5

About N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide

N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 135630547) has the molecular formula C13H13N5O4 and a molecular weight of 303.28 g/mol. Its IUPAC name is N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID135630547
Molecular FormulaC13H13N5O4
Molecular Weight303.28 g/mol
Exact Mass303.10
IUPAC NameN-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
SMILESC/C(=N\NC(=O)Cn1cc([N+](=O)[O-])cn1)c1ccc(O)cc1
InChIInChI=1S/C13H13N5O4/c1-9(10-2-4-12(19)5-3-10)15-16-13(20)8-17-7-11(6-14-17)18(21)22/h2-7,19H,8H2,1H3,(H,16,20)/b15-9+
InChIKeyFIXSCXTUAKXVIM-OQLLNIDSSA-N
XLogP1.04
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-(2-hydroxyphenyl)methylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 135549910
2-(3,5-Dimethyl-1H-pyrazol-1-YL)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]acetohydrazide
CID 135521475
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N'-[(1E)-1-(2-hydroxyphenyl)ethylidene]propanehydrazide
CID 135517113
N'-(4-hydroxybenzylidene)-2-{4-nitro-3-methoxy-1H-pyrazol-1-yl}propanohydrazide
CID 135490305
N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]-2-(3-methyl-1H-pyrazol-1-yl)acetohydrazide
CID 135517126
(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-acetic acid [1-(4-hydroxy-phenyl)-eth-(E)-ylidene]-hydrazide
CID 135517115
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N'-[(E)-(4-methoxyphenyl)methylidene]acetohydrazide
CID 6890183
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylpyrazol-1-yl)acetamide
CID 3375356
2-(3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 3414755
N-[1-(2-hydroxyphenyl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 5168052
N-[(E)-1-[4-[(2-fluorophenyl)methoxy]phenyl]ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 19660346
N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 135576311

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide (CID 135630547) is N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide is C/C(=N\NC(=O)Cn1cc([N+](=O)[O-])cn1)c1ccc(O)cc1.
What is the InChIKey of N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is FIXSCXTUAKXVIM-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H13N5O4/c1-9(10-2-4-12(19)5-3-10)15-16-13(20)8-17-7-11(6-14-17)18(21)22/h2-7,19H,8H2,1H3,(H,16,20)/b15-9+.
What are the key properties of N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 303.28 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 135630547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).