carbanide;2-[2-(4-chlorophenyl)ethyl]-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one;ethane;yttrium

C25H32ClN2O2Y- — CID 159948341

IUPACcarbanide;2-[2-(4-chlorophenyl)ethyl]-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one;ethane;yttrium
SMILESCC.Cc1ccccc1-c1c(O)c(C(C)C)nn(CCc2ccc(Cl)cc2)c1=O.[CH3-].[Y]
InChIInChI=1S/C22H23ClN2O2.C2H6.CH3.Y/c1-14(2)20-21(26)19(18-7-5-4-6-15(18)3)22(27)25(24-20)13-12-16-8-10-17(23)11-9-16;1-2;;/h4-11,14,26H,12-13H2,1-3H3;1-2H3;1H3;/q;;-1;
InChIKeyJUYTVMWDUNTXMR-UHFFFAOYSA-N
MW516.90 g/mol
LogP6.42
Rot. Bonds5

About carbanide;2-[2-(4-chlorophenyl)ethyl]-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one;ethane;yttrium

carbanide;2-[2-(4-chlorophenyl)ethyl]-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one;ethane;yttrium (PubChem CID 159948341) has the molecular formula C25H32ClN2O2Y- and a molecular weight of 516.90 g/mol. Its IUPAC name is carbanide;2-[2-(4-chlorophenyl)ethyl]-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one;ethane;yttrium.

Molecular Properties

Compound Namecarbanide;2-[2-(4-chlorophenyl)ethyl]-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one;ethane;yttrium
PubChem CID159948341
Molecular FormulaC25H32ClN2O2Y-
Molecular Weight516.90 g/mol
Exact Mass516.12
IUPAC Namecarbanide;2-[2-(4-chlorophenyl)ethyl]-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one;ethane;yttrium
SMILESCC.Cc1ccccc1-c1c(O)c(C(C)C)nn(CCc2ccc(Cl)cc2)c1=O.[CH3-].[Y]
InChIInChI=1S/C22H23ClN2O2.C2H6.CH3.Y/c1-14(2)20-21(26)19(18-7-5-4-6-15(18)3)22(27)25(24-20)13-12-16-8-10-17(23)11-9-16;1-2;;/h4-11,14,26H,12-13H2,1-3H3;1-2H3;1H3;/q;;-1;
InChIKeyJUYTVMWDUNTXMR-UHFFFAOYSA-N
XLogP6.42
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.90
LogP ≤ 56.42
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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Frequently Asked Questions

What is the IUPAC name of carbanide;2-[2-(4-chlorophenyl)ethyl]-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one;ethane;yttrium?
The IUPAC name of carbanide;2-[2-(4-chlorophenyl)ethyl]-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one;ethane;yttrium (CID 159948341) is carbanide;2-[2-(4-chlorophenyl)ethyl]-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one;ethane;yttrium.
What is the SMILES notation for carbanide;2-[2-(4-chlorophenyl)ethyl]-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one;ethane;yttrium?
The canonical SMILES for carbanide;2-[2-(4-chlorophenyl)ethyl]-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one;ethane;yttrium is CC.Cc1ccccc1-c1c(O)c(C(C)C)nn(CCc2ccc(Cl)cc2)c1=O.[CH3-].[Y].
What is the InChIKey of carbanide;2-[2-(4-chlorophenyl)ethyl]-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one;ethane;yttrium?
The InChIKey is JUYTVMWDUNTXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2.C2H6.CH3.Y/c1-14(2)20-21(26)19(18-7-5-4-6-15(18)3)22(27)25(24-20)13-12-16-8-10-17(23)11-9-16;1-2;;/h4-11,14,26H,12-13H2,1-3H3;1-2H3;1H3;/q;;-1;.
What are the key properties of carbanide;2-[2-(4-chlorophenyl)ethyl]-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one;ethane;yttrium?
carbanide;2-[2-(4-chlorophenyl)ethyl]-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one;ethane;yttrium has a molecular weight of 516.90 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2-[2-(4-chlorophenyl)ethyl]-5-hydroxy-4-(2-methylphenyl)-6-propan-2-ylpyridazin-3-one;ethane;yttrium is sourced from PubChem (CID 159948341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).