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

C16H19N5O5 — CID 135517118

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O
InChIInChI=1S/C16H19N5O5/c1-9-14(21(24)25)10(2)20(19-9)11(3)16(23)18-17-8-12-6-5-7-13(26-4)15(12)22/h5-8,11,22H,1-4H3,(H,18,23)/b17-8+
InChIKeyIAQXBAMUJLBRJX-CAOOACKPSA-N
MW361.36 g/mol
LogP1.83
Rot. Bonds6

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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (PubChem CID 135517118) 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)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
PubChem CID135517118
Molecular FormulaC16H19N5O5
Molecular Weight361.36 g/mol
Exact Mass361.14
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cccc(/C=N/NC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)c1O
InChIInChI=1S/C16H19N5O5/c1-9-14(21(24)25)10(2)20(19-9)11(3)16(23)18-17-8-12-6-5-7-13(26-4)15(12)22/h5-8,11,22H,1-4H3,(H,18,23)/b17-8+
InChIKeyIAQXBAMUJLBRJX-CAOOACKPSA-N
XLogP1.83
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 ≤ 51.83
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]propanamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (CID 135517118) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is COc1cccc(/C=N/NC(=O)C(C)n2nc(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]propanamide?
The InChIKey is IAQXBAMUJLBRJX-CAOOACKPSA-N. The full InChI is InChI=1S/C16H19N5O5/c1-9-14(21(24)25)10(2)20(19-9)11(3)16(23)18-17-8-12-6-5-7-13(26-4)15(12)22/h5-8,11,22H,1-4H3,(H,18,23)/b17-8+.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide has a molecular weight of 361.36 g/mol, XLogP of 1.83, 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]propanamide is sourced from PubChem (CID 135517118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).