N-[(2-methoxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide

C20H19N5O4 — CID 1421520

IUPACN-[(2-methoxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
SMILESCOc1ccccc1C=NNC(=O)c1ccc(Cn2nc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C20H19N5O4/c1-14-11-19(25(27)28)23-24(14)13-15-7-9-16(10-8-15)20(26)22-21-12-17-5-3-4-6-18(17)29-2/h3-12H,13H2,1-2H3,(H,22,26)
InChIKeyBWZUGBXADZNRJQ-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.92
Rot. Bonds7

About N-[(2-methoxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide

N-[(2-methoxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide (PubChem CID 1421520) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
PubChem CID1421520
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC NameN-[(2-methoxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
SMILESCOc1ccccc1C=NNC(=O)c1ccc(Cn2nc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C20H19N5O4/c1-14-11-19(25(27)28)23-24(14)13-15-7-9-16(10-8-15)20(26)22-21-12-17-5-3-4-6-18(17)29-2/h3-12H,13H2,1-2H3,(H,22,26)
InChIKeyBWZUGBXADZNRJQ-UHFFFAOYSA-N
XLogP2.92
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'-((1E)-{3-[(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}methylene)isonicotinohydrazide
CID 46496628
N'-(3-allyl-2-hydroxybenzylidene)-1-benzyl-3-nitro-1H-pyrazole-5-carbohydrazide
CID 135473444
N'-[(E)-(2,4-dihydroxyphenyl)methylidene]-4-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]benzohydrazide
CID 135517114
N-hydroxy-3-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide
CID 90682256
N'-[(E)-(2-methoxyphenyl)methylidene]-4-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]benzohydrazide
CID 6869326
4-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]-N'-[(E)-(2,4,6-trimethoxyphenyl)methylidene]benzohydrazide
CID 6868443
3-nitro-N'-[3-({4-nitro-1H-pyrazol-1-yl}methyl)-4-methoxybenzylidene]benzohydrazide
CID 5573095
1-(2-fluorobenzyl)-N-(4-methoxybenzyl)-3-nitro-1H-pyrazole-5-carboxamide
CID 5304447
1-benzyl-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitropyrazole-5-carboxamide
CID 4070769
N-[2-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]benzamide
CID 4865693
N-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]benzamide
CID 4865721

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-[(2-methoxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide (CID 1421520) is N-[(2-methoxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[(2-methoxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide is COc1ccccc1C=NNC(=O)c1ccc(Cn2nc([N+](=O)[O-])cc2C)cc1.
What is the InChIKey of N-[(2-methoxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide?
The InChIKey is BWZUGBXADZNRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-14-11-19(25(27)28)23-24(14)13-15-7-9-16(10-8-15)20(26)22-21-12-17-5-3-4-6-18(17)29-2/h3-12H,13H2,1-2H3,(H,22,26).
What are the key properties of N-[(2-methoxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide?
N-[(2-methoxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide has a molecular weight of 393.40 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 1421520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).