4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide

C22H23N5O6 — CID 6868443

IUPAC4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(OC)c(/C=N/NC(=O)c2ccc(Cn3nc([N+](=O)[O-])cc3C)cc2)c(OC)c1
InChIInChI=1S/C22H23N5O6/c1-14-9-21(27(29)30)25-26(14)13-15-5-7-16(8-6-15)22(28)24-23-12-18-19(32-3)10-17(31-2)11-20(18)33-4/h5-12H,13H2,1-4H3,(H,24,28)/b23-12+
InChIKeyZUBRNYPNVDXBBE-FSJBWODESA-N
MW453.46 g/mol
LogP2.94
Rot. Bonds9

About 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide

4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide (PubChem CID 6868443) has the molecular formula C22H23N5O6 and a molecular weight of 453.46 g/mol. Its IUPAC name is 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide
PubChem CID6868443
Molecular FormulaC22H23N5O6
Molecular Weight453.46 g/mol
Exact Mass453.16
IUPAC Name4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(OC)c(/C=N/NC(=O)c2ccc(Cn3nc([N+](=O)[O-])cc3C)cc2)c(OC)c1
InChIInChI=1S/C22H23N5O6/c1-14-9-21(27(29)30)25-26(14)13-15-5-7-16(8-6-15)22(28)24-23-12-18-19(32-3)10-17(31-2)11-20(18)33-4/h5-12H,13H2,1-4H3,(H,24,28)/b23-12+
InChIKeyZUBRNYPNVDXBBE-FSJBWODESA-N
XLogP2.94
TPSA130.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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

N'-(2-{3-nitro-5-methyl-1H-pyrazol-1-yl}-1-methylethylidene)-4-methoxybenzohydrazide
CID 9616045
N'-[(E)-(2,4-dihydroxyphenyl)methylidene]-4-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]benzohydrazide
CID 135517114
2-(5-methyl-3-nitropyrazol-1-yl)-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 6868572
2,4-dihydroxy-N'-(2-{3-nitro-5-methyl-1H-pyrazol-1-yl}-1-methylethylidene)benzohydrazide
CID 9616110
N'-[(E)-(2-methoxyphenyl)methylidene]-4-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]benzohydrazide
CID 6869326
1-benzyl-N'-[1-(2,4-dihydroxyphenyl)ethylidene]-3-nitro-1H-pyrazole-5-carbohydrazide
CID 135567980
4-[(4-fluorophenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]benzamide
CID 19283186
4-methoxy-N-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide
CID 839890
2,4-dihydroxy-N-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide
CID 903038
N-[(2-methoxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
CID 1421520
4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]benzamide
CID 1422851
2-(5-methyl-3-nitropyrazol-1-yl)-N-[(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 1422963

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide (CID 6868443) is 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide is COc1cc(OC)c(/C=N/NC(=O)c2ccc(Cn3nc([N+](=O)[O-])cc3C)cc2)c(OC)c1.
What is the InChIKey of 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide?
The InChIKey is ZUBRNYPNVDXBBE-FSJBWODESA-N. The full InChI is InChI=1S/C22H23N5O6/c1-14-9-21(27(29)30)25-26(14)13-15-5-7-16(8-6-15)22(28)24-23-12-18-19(32-3)10-17(31-2)11-20(18)33-4/h5-12H,13H2,1-4H3,(H,24,28)/b23-12+.
What are the key properties of 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide?
4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide has a molecular weight of 453.46 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 6868443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).