3-(2-ethoxyphenyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide

C21H22N4O4 — CID 135547233

IUPAC3-(2-ethoxyphenyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCOc1ccccc1-c1cc(C(=O)N/N=C(\C)c2ccc(O)c(OC)c2)[nH]n1
InChIInChI=1S/C21H22N4O4/c1-4-29-19-8-6-5-7-15(19)16-12-17(24-23-16)21(27)25-22-13(2)14-9-10-18(26)20(11-14)28-3/h5-12,26H,4H2,1-3H3,(H,23,24)(H,25,27)/b22-13+
InChIKeyXXEWWCBEPAUIPP-LPYMAVHISA-N
MW394.43 g/mol
LogP3.34
Rot. Bonds7

About 3-(2-ethoxyphenyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide

3-(2-ethoxyphenyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 135547233) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID135547233
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name3-(2-ethoxyphenyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCOc1ccccc1-c1cc(C(=O)N/N=C(\C)c2ccc(O)c(OC)c2)[nH]n1
InChIInChI=1S/C21H22N4O4/c1-4-29-19-8-6-5-7-15(19)16-12-17(24-23-16)21(27)25-22-13(2)14-9-10-18(26)20(11-14)28-3/h5-12,26H,4H2,1-3H3,(H,23,24)(H,25,27)/b22-13+
InChIKeyXXEWWCBEPAUIPP-LPYMAVHISA-N
XLogP3.34
TPSA108.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 649042
3-(2-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 760982
5-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2H-pyrazole-3-carboxylic acid
CID 847161
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
(E)-3-cyclopropyl-N'-(3,4-dimethoxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 6867422
3-(4-ethoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 776488
4-butoxy-N'-{[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylene}benzohydrazide
CID 135401408
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylate
CID 795954
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazole-3-carboxamide
CID 1872467
(E)-1-(4-aminophenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 117928209
(E)-1-(3,4-dimethoxyphenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 117928347

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(2-ethoxyphenyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide (CID 135547233) is 3-(2-ethoxyphenyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2-ethoxyphenyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(2-ethoxyphenyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide is CCOc1ccccc1-c1cc(C(=O)N/N=C(\C)c2ccc(O)c(OC)c2)[nH]n1.
What is the InChIKey of 3-(2-ethoxyphenyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is XXEWWCBEPAUIPP-LPYMAVHISA-N. The full InChI is InChI=1S/C21H22N4O4/c1-4-29-19-8-6-5-7-15(19)16-12-17(24-23-16)21(27)25-22-13(2)14-9-10-18(26)20(11-14)28-3/h5-12,26H,4H2,1-3H3,(H,23,24)(H,25,27)/b22-13+.
What are the key properties of 3-(2-ethoxyphenyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
3-(2-ethoxyphenyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135547233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).