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

C19H17N5O5 — CID 135683064

IUPACN-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1cc(/C(C)=N/NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)n[nH]2)ccc1O
InChIInChI=1S/C19H17N5O5/c1-11(12-6-7-17(25)18(9-12)29-2)20-23-19(26)16-10-15(21-22-16)13-4-3-5-14(8-13)24(27)28/h3-10,25H,1-2H3,(H,21,22)(H,23,26)/b20-11+
InChIKeyTUZKINJRFUCIOQ-RGVLZGJSSA-N
MW395.38 g/mol
LogP2.85
Rot. Bonds6

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

N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 135683064) has the molecular formula C19H17N5O5 and a molecular weight of 395.38 g/mol. Its IUPAC name is N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
PubChem CID135683064
Molecular FormulaC19H17N5O5
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC NameN-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1cc(/C(C)=N/NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)n[nH]2)ccc1O
InChIInChI=1S/C19H17N5O5/c1-11(12-6-7-17(25)18(9-12)29-2)20-23-19(26)16-10-15(21-22-16)13-4-3-5-14(8-13)24(27)28/h3-10,25H,1-2H3,(H,21,22)(H,23,26)/b20-11+
InChIKeyTUZKINJRFUCIOQ-RGVLZGJSSA-N
XLogP2.85
TPSA142.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5342941
3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 785587
3-cyclopropyl-N'-[(1E)-(3-ethoxy-4-hydroxyphenyl)methylene]-1H-pyrazole-5-carbohydrazide
CID 135439776
N'-(3-Ethoxy-4-HO-benzylidene)-3-(3-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 135405834
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
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
3-(1-adamantyl)-N'-(4-hydroxy-3-methoxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 135501774
3-(1,3-benzodioxol-5-yl)-N'-[(E)-(4-hydroxyphenyl)methylidene]-1H-pyrazole-5-carbohydrazide
CID 135521446
(E)-3-(benzo[d][1,3]dioxol-5-yl)-N'-(4-hydroxy-3-methoxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 135521453
3-(1,3-benzodioxol-5-yl)-N'-[(E)-(3-nitrophenyl)methylidene]-1H-pyrazole-5-carbohydrazide
CID 6888970

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide (CID 135683064) is N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide is COc1cc(/C(C)=N/NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)n[nH]2)ccc1O.
What is the InChIKey of N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is TUZKINJRFUCIOQ-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H17N5O5/c1-11(12-6-7-17(25)18(9-12)29-2)20-23-19(26)16-10-15(21-22-16)13-4-3-5-14(8-13)24(27)28/h3-10,25H,1-2H3,(H,21,22)(H,23,26)/b20-11+.
What are the key properties of N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 395.38 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135683064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).