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

C14H15N5O5 — CID 135650781

IUPACN-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(5-methylpyrazol-1-yl)acetamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)Cn2nccc2C)c1O
InChIInChI=1S/C14H15N5O5/c1-9-3-4-16-18(9)8-13(20)17-15-7-10-5-11(19(22)23)6-12(24-2)14(10)21/h3-7,21H,8H2,1-2H3,(H,17,20)/b15-7+
InChIKeyCXMFNTWAJPBSSM-VIZOYTHASA-N
MW333.30 g/mol
LogP0.96
Rot. Bonds6

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

N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(5-methylpyrazol-1-yl)acetamide (PubChem CID 135650781) has the molecular formula C14H15N5O5 and a molecular weight of 333.30 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(5-methylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(5-methylpyrazol-1-yl)acetamide
PubChem CID135650781
Molecular FormulaC14H15N5O5
Molecular Weight333.30 g/mol
Exact Mass333.11
IUPAC NameN-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(5-methylpyrazol-1-yl)acetamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)Cn2nccc2C)c1O
InChIInChI=1S/C14H15N5O5/c1-9-3-4-16-18(9)8-13(20)17-15-7-10-5-11(19(22)23)6-12(24-2)14(10)21/h3-7,21H,8H2,1-2H3,(H,17,20)/b15-7+
InChIKeyCXMFNTWAJPBSSM-VIZOYTHASA-N
XLogP0.96
TPSA131.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 50.96
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-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
2-(3,5-Dimethyl-1H-pyrazol-1-YL)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]acetohydrazide
CID 135521475
(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-acetic acid [1-(2-hydroxy-3-methoxy-phenyl)-meth-(E)-ylidene]-hydrazide
CID 135521452
N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]-2-(3-methyl-1H-pyrazol-1-yl)acetohydrazide
CID 135517126
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 6904310
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylpyrazol-1-yl)acetamide
CID 3375356
N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-1H-pyrazole-5-carbohydrazide
CID 135473304
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
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2344693

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(5-methylpyrazol-1-yl)acetamide?
The IUPAC name of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(5-methylpyrazol-1-yl)acetamide (CID 135650781) is N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(5-methylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(5-methylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(5-methylpyrazol-1-yl)acetamide is COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)Cn2nccc2C)c1O.
What is the InChIKey of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(5-methylpyrazol-1-yl)acetamide?
The InChIKey is CXMFNTWAJPBSSM-VIZOYTHASA-N. The full InChI is InChI=1S/C14H15N5O5/c1-9-3-4-16-18(9)8-13(20)17-15-7-10-5-11(19(22)23)6-12(24-2)14(10)21/h3-7,21H,8H2,1-2H3,(H,17,20)/b15-7+.
What are the key properties of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(5-methylpyrazol-1-yl)acetamide?
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(5-methylpyrazol-1-yl)acetamide has a molecular weight of 333.30 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(5-methylpyrazol-1-yl)acetamide is sourced from PubChem (CID 135650781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).