N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide

C18H15N5O4 — CID 6862300

IUPACN-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)n[nH]2)cc1
InChIInChI=1S/C18H15N5O4/c1-27-15-7-5-12(6-8-15)11-19-22-18(24)17-10-16(20-21-17)13-3-2-4-14(9-13)23(25)26/h2-11H,1H3,(H,20,21)(H,22,24)/b19-11+
InChIKeyMXDBYTBIZBUHCD-YBFXNURJSA-N
MW365.35 g/mol
LogP2.76
Rot. Bonds6

About N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide

N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 6862300) has the molecular formula C18H15N5O4 and a molecular weight of 365.35 g/mol. Its IUPAC name is N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
PubChem CID6862300
Molecular FormulaC18H15N5O4
Molecular Weight365.35 g/mol
Exact Mass365.11
IUPAC NameN-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)n[nH]2)cc1
InChIInChI=1S/C18H15N5O4/c1-27-15-7-5-12(6-8-15)11-19-22-18(24)17-10-16(20-21-17)13-3-2-4-14(9-13)23(25)26/h2-11H,1H3,(H,20,21)(H,22,24)/b19-11+
InChIKeyMXDBYTBIZBUHCD-YBFXNURJSA-N
XLogP2.76
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5342941
N'-[(4-methoxyphenyl)acetyl]-3-methyl-1H-pyrazole-5-carbohydrazide
CID 833279
(E)-3-cyclopropyl-N'-(3,4-dimethoxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 6867422
3-(4-ethoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 776488
5-(4-Methoxyphenyl)-1H-pyrazole-3-carboxylic acid hydrazide
CID 801126
N'-(2-HO-3-Methoxybenzylidene)-3-(3-nitrophenyl)-1H-pyrazole-5-carbohydrazide
CID 135423289
(Z)-N'-(1-(3-hydroxyphenyl)ethylidene)-3-(3-nitrophenyl)-1H-pyrazole-5-carbohydrazide
CID 5920316
(E)-3-methyl-N'-((5-(3-nitrophenyl)furan-2-yl)methylene)-1H-pyrazole-5-carbohydrazide
CID 6882215
3-tert-butyl-N'-{(E)-[5-(2-nitrophenyl)furan-2-yl]methylidene}-1H-pyrazole-5-carbohydrazide
CID 6882958
3-(1,3-benzodioxol-5-yl)-N'-[(E)-(4-nitrophenyl)methylidene]-1H-pyrazole-5-carbohydrazide
CID 6888879
N'-[1-(2-hydroxyphenyl)ethylidene]-3-(3-nitrophenyl)-1H-pyrazole-5-carbohydrazide
CID 135425009
N'-[(E)-(4-hydroxy-3-nitrophenyl)methylidene]-3-methyl-1H-pyrazole-5-carbohydrazide
CID 135521505

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide (CID 6862300) is N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide is COc1ccc(/C=N/NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)n[nH]2)cc1.
What is the InChIKey of N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is MXDBYTBIZBUHCD-YBFXNURJSA-N. The full InChI is InChI=1S/C18H15N5O4/c1-27-15-7-5-12(6-8-15)11-19-22-18(24)17-10-16(20-21-17)13-3-2-4-14(9-13)23(25)26/h2-11H,1H3,(H,20,21)(H,22,24)/b19-11+.
What are the key properties of N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 365.35 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6862300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).