4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide

C21H21N3O5 — CID 108785145

IUPAC4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
SMILESCOc1ccc(OCCNC(=O)c2nn(-c3cccc(C)c3)c(=O)cc2O)cc1
InChIInChI=1S/C21H21N3O5/c1-14-4-3-5-15(12-14)24-19(26)13-18(25)20(23-24)21(27)22-10-11-29-17-8-6-16(28-2)7-9-17/h3-9,12-13,25H,10-11H2,1-2H3,(H,22,27)
InChIKeyJMXRSQSBWPHKOT-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.06
Rot. Bonds7

About 4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide

4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 108785145) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
PubChem CID108785145
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
SMILESCOc1ccc(OCCNC(=O)c2nn(-c3cccc(C)c3)c(=O)cc2O)cc1
InChIInChI=1S/C21H21N3O5/c1-14-4-3-5-15(12-14)24-19(26)13-18(25)20(23-24)21(27)22-10-11-29-17-8-6-16(28-2)7-9-17/h3-9,12-13,25H,10-11H2,1-2H3,(H,22,27)
InChIKeyJMXRSQSBWPHKOT-UHFFFAOYSA-N
XLogP2.06
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-butoxypropyl)-4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 108784989
4-hydroxy-N-(2-indol-1-ylethyl)-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 108809187
2-[[2-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]acetyl]amino]acetic acid
CID 108785094
4-hydroxy-1-(4-methoxyphenyl)-6-oxopyridazine-3-carbohydrazide
CID 82421317
4-hydroxy-1-(3-methylphenyl)-6-oxo-N-(4-phenoxyphenyl)pyridazine-3-carboxamide
CID 108785020
N-[(4-chlorophenyl)methyl]-4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 108784993
N-[2-(4-methoxyphenoxy)ethyl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 110372766
2-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]pentanedioic acid
CID 108785089
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 108798395
4-hydroxy-N-(2-methoxy-5-nitrophenyl)-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 108785165
1-(3-methylphenyl)-N-(2-phenoxyethyl)-1,2,4-triazole-3-carboxamide
CID 42692695
2-hydroxy-5-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]benzoic acid
CID 108798252

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of 4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide (CID 108785145) is 4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide is COc1ccc(OCCNC(=O)c2nn(-c3cccc(C)c3)c(=O)cc2O)cc1.
What is the InChIKey of 4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is JMXRSQSBWPHKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-14-4-3-5-15(12-14)24-19(26)13-18(25)20(23-24)21(27)22-10-11-29-17-8-6-16(28-2)7-9-17/h3-9,12-13,25H,10-11H2,1-2H3,(H,22,27).
What are the key properties of 4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide?
4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 395.42 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[2-(4-methoxyphenoxy)ethyl]-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 108785145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).