2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide

C16H19N5O5 — CID 135613620

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
SMILESCOc1cc(/C(C)=N/NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)ccc1O
InChIInChI=1S/C16H19N5O5/c1-9(12-5-6-13(22)14(7-12)26-4)17-18-15(23)8-20-11(3)16(21(24)25)10(2)19-20/h5-7,22H,8H2,1-4H3,(H,18,23)/b17-9+
InChIKeyGHDAWWOMZLFGTD-RQZCQDPDSA-N
MW361.36 g/mol
LogP1.66
Rot. Bonds6

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide (PubChem CID 135613620) has the molecular formula C16H19N5O5 and a molecular weight of 361.36 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
PubChem CID135613620
Molecular FormulaC16H19N5O5
Molecular Weight361.36 g/mol
Exact Mass361.14
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
SMILESCOc1cc(/C(C)=N/NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)ccc1O
InChIInChI=1S/C16H19N5O5/c1-9(12-5-6-13(22)14(7-12)26-4)17-18-15(23)8-20-11(3)16(21(24)25)10(2)19-20/h5-7,22H,8H2,1-4H3,(H,18,23)/b17-9+
InChIKeyGHDAWWOMZLFGTD-RQZCQDPDSA-N
XLogP1.66
TPSA131.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-(3,5-dimethyl-1H-pyrazol-1-yl)-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]acetohydrazide
CID 135650785
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylidene]propanehydrazide
CID 135517118
N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-(5-methyl-1H-pyrazol-1-yl)acetohydrazide
CID 135650781
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N'-[(1E)-1-(2-hydroxyphenyl)ethylidene]propanehydrazide
CID 135517113
(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-acetic acid [1-(2-hydroxy-3-methoxy-phenyl)-meth-(E)-ylidene]-hydrazide
CID 135521452
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(3-methoxybenzyl)acetamide
CID 2978791
2-[4-(1-{[2-(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-propionyl]-hydrazono}-ethyl)-phenoxy]-acetamide
CID 6108815
(e)-3-(3,5-Dimethyl-1h-pyrazol-1-yl)-n'-(3-hydroxy-4-methoxybenzylidene)propanehydrazide
CID 6882870
3-(3,5-dimethyl-1H-pyrazol-1-yl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]propanehydrazide
CID 135650437
3-(3,5-dimethyl-1H-pyrazol-1-yl)-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidene]propanehydrazide
CID 135650461
(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-acetic acid [1-(4-hydroxy-phenyl)-eth-(E)-ylidene]-hydrazide
CID 135517115
N-(3,4-dimethoxybenzyl)-4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butanamide
CID 1511700

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide (CID 135613620) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide is COc1cc(/C(C)=N/NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)ccc1O.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide?
The InChIKey is GHDAWWOMZLFGTD-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H19N5O5/c1-9(12-5-6-13(22)14(7-12)26-4)17-18-15(23)8-20-11(3)16(21(24)25)10(2)19-20/h5-7,22H,8H2,1-4H3,(H,18,23)/b17-9+.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide has a molecular weight of 361.36 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 135613620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).