3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

C20H20N4O4 — CID 135437788

IUPAC3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCOc1cccc(-c2cc(C(=O)N/N=C/c3cccc(OC)c3O)[nH]n2)c1
InChIInChI=1S/C20H20N4O4/c1-3-28-15-8-4-6-13(10-15)16-11-17(23-22-16)20(26)24-21-12-14-7-5-9-18(27-2)19(14)25/h4-12,25H,3H2,1-2H3,(H,22,23)(H,24,26)/b21-12+
InChIKeyHNTSXOPOWREHDZ-CIAFOILYSA-N
MW380.40 g/mol
LogP2.95
Rot. Bonds7

About 3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 135437788) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID135437788
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCOc1cccc(-c2cc(C(=O)N/N=C/c3cccc(OC)c3O)[nH]n2)c1
InChIInChI=1S/C20H20N4O4/c1-3-28-15-8-4-6-13(10-15)16-11-17(23-22-16)20(26)24-21-12-14-7-5-9-18(27-2)19(14)25/h4-12,25H,3H2,1-2H3,(H,22,23)(H,24,26)/b21-12+
InChIKeyHNTSXOPOWREHDZ-CIAFOILYSA-N
XLogP2.95
TPSA108.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-(3,5-dimethyl-1H-pyrazol-4-yl)-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylidene]propanehydrazide
CID 135641899
3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 785587
(E)-3-cyclopropyl-N'-(3,4-dimethoxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 6867422
4-butoxy-N'-{[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylene}benzohydrazide
CID 135401408
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazole-3-carboxamide
CID 1872467
3-cyclopropyl-N'-[(1E)-(3-ethoxy-4-hydroxyphenyl)methylene]-1H-pyrazole-5-carbohydrazide
CID 135439776
(E)-3-(4-chlorophenyl)-N'-(3,4-dimethoxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 6866068
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
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-hydroxy-4-methylphenyl)-1H-pyrazole-3-carboxamide
CID 1851874
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-hydroxy-3,5-dimethylphenyl)-1H-pyrazole-3-carboxamide
CID 1944533

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 135437788) is 3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is CCOc1cccc(-c2cc(C(=O)N/N=C/c3cccc(OC)c3O)[nH]n2)c1.
What is the InChIKey of 3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is HNTSXOPOWREHDZ-CIAFOILYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-3-28-15-8-4-6-13(10-15)16-11-17(23-22-16)20(26)24-21-12-14-7-5-9-18(27-2)19(14)25/h4-12,25H,3H2,1-2H3,(H,22,23)(H,24,26)/b21-12+.
What are the key properties of 3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 380.40 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyphenyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135437788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).