carbanide;2-cyclobutyl-5-hydroxy-4-(2-methylphenyl)-6-propylpyridazin-3-one;ethane;yttrium

C21H31N2O2Y- — CID 160804324

IUPACcarbanide;2-cyclobutyl-5-hydroxy-4-(2-methylphenyl)-6-propylpyridazin-3-one;ethane;yttrium
SMILESCC.CCCc1nn(C2CCC2)c(=O)c(-c2ccccc2C)c1O.[CH3-].[Y]
InChIInChI=1S/C18H22N2O2.C2H6.CH3.Y/c1-3-7-15-17(21)16(14-11-5-4-8-12(14)2)18(22)20(19-15)13-9-6-10-13;1-2;;/h4-5,8,11,13,21H,3,6-7,9-10H2,1-2H3;1-2H3;1H3;/q;;-1;
InChIKeyJRSMCZLMPAHETO-UHFFFAOYSA-N
MW432.40 g/mol
LogP5.08
Rot. Bonds4

About carbanide;2-cyclobutyl-5-hydroxy-4-(2-methylphenyl)-6-propylpyridazin-3-one;ethane;yttrium

carbanide;2-cyclobutyl-5-hydroxy-4-(2-methylphenyl)-6-propylpyridazin-3-one;ethane;yttrium (PubChem CID 160804324) has the molecular formula C21H31N2O2Y- and a molecular weight of 432.40 g/mol. Its IUPAC name is carbanide;2-cyclobutyl-5-hydroxy-4-(2-methylphenyl)-6-propylpyridazin-3-one;ethane;yttrium.

Molecular Properties

Compound Namecarbanide;2-cyclobutyl-5-hydroxy-4-(2-methylphenyl)-6-propylpyridazin-3-one;ethane;yttrium
PubChem CID160804324
Molecular FormulaC21H31N2O2Y-
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Namecarbanide;2-cyclobutyl-5-hydroxy-4-(2-methylphenyl)-6-propylpyridazin-3-one;ethane;yttrium
SMILESCC.CCCc1nn(C2CCC2)c(=O)c(-c2ccccc2C)c1O.[CH3-].[Y]
InChIInChI=1S/C18H22N2O2.C2H6.CH3.Y/c1-3-7-15-17(21)16(14-11-5-4-8-12(14)2)18(22)20(19-15)13-9-6-10-13;1-2;;/h4-5,8,11,13,21H,3,6-7,9-10H2,1-2H3;1-2H3;1H3;/q;;-1;
InChIKeyJRSMCZLMPAHETO-UHFFFAOYSA-N
XLogP5.08
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.40
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-Difluoroethyl)-6-ethyl-5-hydroxy-4-(2-methylphenyl)pyridazin-3-one
CID 59400695
2-(2,2-Difluoroethyl)-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one
CID 59400696
6-[(4-Fluorophenyl)methyl]-5-hydroxy-2-methyl-4-(2-methylphenyl)pyridazin-3-one
CID 59400700
6-[(2-Fluorophenyl)methyl]-5-hydroxy-2-methyl-4-(2-methylphenyl)pyridazin-3-one
CID 59400701
2-(2,2-Difluoroethyl)-5-hydroxy-4-(2-methylphenyl)-6-propylpyridazin-3-one
CID 59400703
6-[(2-Fluorophenyl)methyl]-5-hydroxy-4-(2-methylphenyl)-2-(2-methylpropyl)pyridazin-3-one
CID 59400709
2-Ethyl-6-[(4-fluorophenyl)methyl]-5-hydroxy-4-(2-methylphenyl)pyridazin-3-one
CID 59400718
6-[(4-Fluorophenyl)methyl]-5-hydroxy-4-(2-methylphenyl)-2-(2-methylpropyl)pyridazin-3-one
CID 59400719
5-Hydroxy-6-methyl-4-(2-methylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 59400724
2-Ethyl-6-[(2-fluorophenyl)methyl]-5-hydroxy-4-(2-methylphenyl)pyridazin-3-one
CID 59400725
5-Hydroxy-4-(2-methylphenyl)-6-propan-2-yl-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 59400730
6-Ethyl-5-hydroxy-4-(2-methylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 59400731

Frequently Asked Questions

What is the IUPAC name of carbanide;2-cyclobutyl-5-hydroxy-4-(2-methylphenyl)-6-propylpyridazin-3-one;ethane;yttrium?
The IUPAC name of carbanide;2-cyclobutyl-5-hydroxy-4-(2-methylphenyl)-6-propylpyridazin-3-one;ethane;yttrium (CID 160804324) is carbanide;2-cyclobutyl-5-hydroxy-4-(2-methylphenyl)-6-propylpyridazin-3-one;ethane;yttrium.
What is the SMILES notation for carbanide;2-cyclobutyl-5-hydroxy-4-(2-methylphenyl)-6-propylpyridazin-3-one;ethane;yttrium?
The canonical SMILES for carbanide;2-cyclobutyl-5-hydroxy-4-(2-methylphenyl)-6-propylpyridazin-3-one;ethane;yttrium is CC.CCCc1nn(C2CCC2)c(=O)c(-c2ccccc2C)c1O.[CH3-].[Y].
What is the InChIKey of carbanide;2-cyclobutyl-5-hydroxy-4-(2-methylphenyl)-6-propylpyridazin-3-one;ethane;yttrium?
The InChIKey is JRSMCZLMPAHETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2.C2H6.CH3.Y/c1-3-7-15-17(21)16(14-11-5-4-8-12(14)2)18(22)20(19-15)13-9-6-10-13;1-2;;/h4-5,8,11,13,21H,3,6-7,9-10H2,1-2H3;1-2H3;1H3;/q;;-1;.
What are the key properties of carbanide;2-cyclobutyl-5-hydroxy-4-(2-methylphenyl)-6-propylpyridazin-3-one;ethane;yttrium?
carbanide;2-cyclobutyl-5-hydroxy-4-(2-methylphenyl)-6-propylpyridazin-3-one;ethane;yttrium has a molecular weight of 432.40 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2-cyclobutyl-5-hydroxy-4-(2-methylphenyl)-6-propylpyridazin-3-one;ethane;yttrium is sourced from PubChem (CID 160804324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).