[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]methyl-prop-2-enylazanium

C21H21ClN3O3+ — CID 7378086

IUPAC[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]methyl-prop-2-enylazanium
SMILESC=CC[NH2+]Cc1ccc(Oc2cnn(-c3ccccc3)c(=O)c2Cl)c(OC)c1
InChIInChI=1S/C21H20ClN3O3/c1-3-11-23-13-15-9-10-17(18(12-15)27-2)28-19-14-24-25(21(26)20(19)22)16-7-5-4-6-8-16/h3-10,12,14,23H,1,11,13H2,2H3/p+1
InChIKeyYEKZWUUCORVJFY-UHFFFAOYSA-O
MW398.87 g/mol
LogP2.94
Rot. Bonds8

About [4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]methyl-prop-2-enylazanium

[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]methyl-prop-2-enylazanium (PubChem CID 7378086) has the molecular formula C21H21ClN3O3+ and a molecular weight of 398.87 g/mol. Its IUPAC name is [4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]methyl-prop-2-enylazanium.

Molecular Properties

Compound Name[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]methyl-prop-2-enylazanium
PubChem CID7378086
Molecular FormulaC21H21ClN3O3+
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC Name[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]methyl-prop-2-enylazanium
SMILESC=CC[NH2+]Cc1ccc(Oc2cnn(-c3ccccc3)c(=O)c2Cl)c(OC)c1
InChIInChI=1S/C21H20ClN3O3/c1-3-11-23-13-15-9-10-17(18(12-15)27-2)28-19-14-24-25(21(26)20(19)22)16-7-5-4-6-8-16/h3-10,12,14,23H,1,11,13H2,2H3/p+1
InChIKeyYEKZWUUCORVJFY-UHFFFAOYSA-O
XLogP2.94
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxyphenyl)methyl-prop-2-enylazanium
CID 2197774
2-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407170
2-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407171
5-chloro-4-methoxy-1-phenylpyrazole
CID 117232898
4-chloro-5-methoxy-2-(4-methylsulfanylphenyl)pyridazin-3-one
CID 142673833
2-benzyl-4-chloro-5-methoxypyridazin-3-one
CID 737015
2-(3-benzylsulfanylphenyl)-4,5-dimethoxypyridazin-3-one
CID 13370272
2-benzyl-5-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)oxy-4-chloropyridazin-3-one
CID 11465223
5-[4-(1H-benzimidazol-2-yl)-2-ethoxyphenoxy]-4-chloro-2-(4-methylphenyl)pyridazin-3-one
CID 168555174
methyl 3-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)sulfanylpropanoate
CID 9311577
4-chloro-5-[(2Z)-2-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 110512592
2-[2-[[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]methylidene]hydrazinyl]-4-hydroxy-6-phenylpyrimidine-5-carbonitrile
CID 168572448

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]methyl-prop-2-enylazanium?
The IUPAC name of [4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]methyl-prop-2-enylazanium (CID 7378086) is [4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]methyl-prop-2-enylazanium.
What is the SMILES notation for [4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]methyl-prop-2-enylazanium?
The canonical SMILES for [4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]methyl-prop-2-enylazanium is C=CC[NH2+]Cc1ccc(Oc2cnn(-c3ccccc3)c(=O)c2Cl)c(OC)c1.
What is the InChIKey of [4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]methyl-prop-2-enylazanium?
The InChIKey is YEKZWUUCORVJFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20ClN3O3/c1-3-11-23-13-15-9-10-17(18(12-15)27-2)28-19-14-24-25(21(26)20(19)22)16-7-5-4-6-8-16/h3-10,12,14,23H,1,11,13H2,2H3/p+1.
What are the key properties of [4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]methyl-prop-2-enylazanium?
[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]methyl-prop-2-enylazanium has a molecular weight of 398.87 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]methyl-prop-2-enylazanium is sourced from PubChem (CID 7378086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).