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

C19H17N5O5 — CID 135517114

IUPACN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C/c2ccc(O)cc2O)cc1
InChIInChI=1S/C19H17N5O5/c1-12-8-18(24(28)29)22-23(12)11-13-2-4-14(5-3-13)19(27)21-20-10-15-6-7-16(25)9-17(15)26/h2-10,25-26H,11H2,1H3,(H,21,27)/b20-10+
InChIKeyWMVBZPNDLUXGDJ-KEBDBYFISA-N
MW395.38 g/mol
LogP2.32
Rot. Bonds6

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

N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide (PubChem CID 135517114) has the molecular formula C19H17N5O5 and a molecular weight of 395.38 g/mol. Its IUPAC name is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
PubChem CID135517114
Molecular FormulaC19H17N5O5
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C/c2ccc(O)cc2O)cc1
InChIInChI=1S/C19H17N5O5/c1-12-8-18(24(28)29)22-23(12)11-13-2-4-14(5-3-13)19(27)21-20-10-15-6-7-16(25)9-17(15)26/h2-10,25-26H,11H2,1H3,(H,21,27)/b20-10+
InChIKeyWMVBZPNDLUXGDJ-KEBDBYFISA-N
XLogP2.32
TPSA142.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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

N'-[(E)-(2,4-dihydroxyphenyl)methylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 135630422
N'-(3-allyl-2-hydroxybenzylidene)-1-benzyl-3-nitro-1H-pyrazole-5-carbohydrazide
CID 135473444
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
4-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]-N'-[(E)-(2,4,6-trimethoxyphenyl)methylidene]benzohydrazide
CID 6868443
N'-(2,4-dihydroxybenzylidene)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzohydrazide
CID 135533865
1-benzyl-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitropyrazole-5-carboxamide
CID 4070769
3,4,5-trihydroxy-N-[(Z)-1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide
CID 49877898
1-benzyl-N'-[1-(2,4-dihydroxyphenyl)ethylidene]-3-nitro-1H-pyrazole-5-carbohydrazide
CID 135567980
2,4-dihydroxy-N-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide
CID 903038
N-[(2,4-dihydroxyphenyl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 942161
N-[(2-methoxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
CID 1421520

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide (CID 135517114) is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide is Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C/c2ccc(O)cc2O)cc1.
What is the InChIKey of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide?
The InChIKey is WMVBZPNDLUXGDJ-KEBDBYFISA-N. The full InChI is InChI=1S/C19H17N5O5/c1-12-8-18(24(28)29)22-23(12)11-13-2-4-14(5-3-13)19(27)21-20-10-15-6-7-16(25)9-17(15)26/h2-10,25-26H,11H2,1H3,(H,21,27)/b20-10+.
What are the key properties of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide?
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide has a molecular weight of 395.38 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 135517114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).