2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide

C15H17N5O5 — CID 135650785

IUPAC2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)Cn2nc(C)cc2C)c1O
InChIInChI=1S/C15H17N5O5/c1-9-4-10(2)19(18-9)8-14(21)17-16-7-11-5-12(20(23)24)6-13(25-3)15(11)22/h4-7,22H,8H2,1-3H3,(H,17,21)/b16-7+
InChIKeyFICBGNWETGAXGC-FRKPEAEDSA-N
MW347.33 g/mol
LogP1.27
Rot. Bonds6

About 2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide

2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 135650785) has the molecular formula C15H17N5O5 and a molecular weight of 347.33 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID135650785
Molecular FormulaC15H17N5O5
Molecular Weight347.33 g/mol
Exact Mass347.12
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)Cn2nc(C)cc2C)c1O
InChIInChI=1S/C15H17N5O5/c1-9-4-10(2)19(18-9)8-14(21)17-16-7-11-5-12(20(23)24)6-13(25-3)15(11)22/h4-7,22H,8H2,1-3H3,(H,17,21)/b16-7+
InChIKeyFICBGNWETGAXGC-FRKPEAEDSA-N
XLogP1.27
TPSA131.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-4-nitro-1H-pyrazol-1-yl)-N'-[(1E)-1-(4-hydroxy-3-methoxyphenyl)ethylidene]acetohydrazide
CID 135613620
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylidene]propanehydrazide
CID 135517118
2-(3,5-Dimethyl-1H-pyrazol-1-YL)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]acetohydrazide
CID 135521475
N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-(5-methyl-1H-pyrazol-1-yl)acetohydrazide
CID 135650781
N'-[(1E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylene]-2-[(3-methylphenyl)amino]propanohydrazide
CID 135497963
N'-[(E)-(2-Hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-[(2-methylphenyl)amino]propanehydrazide
CID 135517022
(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-bis(difluoromethyl)-1H-pyrazol-1-yl]-N'-({6-nitro-1,3-benzodioxol-5-yl}methylene)acetohydrazide
CID 9563790
N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-1H-pyrazole-5-carbohydrazide
CID 135473304
N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(2-methylanilino)propanamide
CID 136101948
2-(3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 3414755
2-(1H-benzotriazol-1-yl)-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]acetohydrazide
CID 135411295

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (CID 135650785) is 2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)Cn2nc(C)cc2C)c1O.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is FICBGNWETGAXGC-FRKPEAEDSA-N. The full InChI is InChI=1S/C15H17N5O5/c1-9-4-10(2)19(18-9)8-14(21)17-16-7-11-5-12(20(23)24)6-13(25-3)15(11)22/h4-7,22H,8H2,1-3H3,(H,17,21)/b16-7+.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 347.33 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135650785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).