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

C15H17N5O5 — CID 135521452

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cccc(/C=N/NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1O
InChIInChI=1S/C15H17N5O5/c1-9-14(20(23)24)10(2)19(18-9)8-13(21)17-16-7-11-5-4-6-12(25-3)15(11)22/h4-7,22H,8H2,1-3H3,(H,17,21)/b16-7+
InChIKeyIBMRAOSJHZVHAS-FRKPEAEDSA-N
MW347.33 g/mol
LogP1.27
Rot. Bonds6

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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 135521452) has the molecular formula C15H17N5O5 and a molecular weight of 347.33 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
PubChem CID135521452
Molecular FormulaC15H17N5O5
Molecular Weight347.33 g/mol
Exact Mass347.12
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cccc(/C=N/NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1O
InChIInChI=1S/C15H17N5O5/c1-9-14(20(23)24)10(2)19(18-9)8-13(21)17-16-7-11-5-4-6-12(25-3)15(11)22/h4-7,22H,8H2,1-3H3,(H,17,21)/b16-7+
InChIKeyIBMRAOSJHZVHAS-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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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 135521452) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is COc1cccc(/C=N/NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1O.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is IBMRAOSJHZVHAS-FRKPEAEDSA-N. The full InChI is InChI=1S/C15H17N5O5/c1-9-14(20(23)24)10(2)19(18-9)8-13(21)17-16-7-11-5-4-6-12(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-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)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-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135521452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).