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

C20H20N4O4 — CID 135437787

IUPACN-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCCOc1cccc(/C=N/NC(=O)c2cc(-c3cccc(OC)c3)n[nH]2)c1O
InChIInChI=1S/C20H20N4O4/c1-3-28-18-9-5-7-14(19(18)25)12-21-24-20(26)17-11-16(22-23-17)13-6-4-8-15(10-13)27-2/h4-12,25H,3H2,1-2H3,(H,22,23)(H,24,26)/b21-12+
InChIKeyNZEKTGWHLYDUCB-CIAFOILYSA-N
MW380.40 g/mol
LogP2.95
Rot. Bonds7

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

N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 135437787) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID135437787
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC NameN-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCCOc1cccc(/C=N/NC(=O)c2cc(-c3cccc(OC)c3)n[nH]2)c1O
InChIInChI=1S/C20H20N4O4/c1-3-28-18-9-5-7-14(19(18)25)12-21-24-20(26)17-11-16(22-23-17)13-6-4-8-15(10-13)27-2/h4-12,25H,3H2,1-2H3,(H,22,23)(H,24,26)/b21-12+
InChIKeyNZEKTGWHLYDUCB-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 N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide (CID 135437787) is N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide is CCOc1cccc(/C=N/NC(=O)c2cc(-c3cccc(OC)c3)n[nH]2)c1O.
What is the InChIKey of N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is NZEKTGWHLYDUCB-CIAFOILYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-3-28-18-9-5-7-14(19(18)25)12-21-24-20(26)17-11-16(22-23-17)13-6-4-8-15(10-13)27-2/h4-12,25H,3H2,1-2H3,(H,22,23)(H,24,26)/b21-12+.
What are the key properties of N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)-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 N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135437787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).