ethyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2,5-dimethylpyrazol-2-ium-3-carboxylate;yttrium

C19H25N2O3Y+ — CID 159562779

IUPACethyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2,5-dimethylpyrazol-2-ium-3-carboxylate;yttrium
SMILESCCOC(=O)c1cc(C)n(CC(=O)Cc2c(C)cccc2C)[n+]1C.[Y]
InChIInChI=1S/C19H25N2O3.Y/c1-6-24-19(23)18-10-15(4)21(20(18)5)12-16(22)11-17-13(2)8-7-9-14(17)3;/h7-10H,6,11-12H2,1-5H3;/q+1;
InChIKeySTFIZTDRLQYZBX-UHFFFAOYSA-N
MW418.33 g/mol
LogP2.22
Rot. Bonds6

About ethyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2,5-dimethylpyrazol-2-ium-3-carboxylate;yttrium

ethyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2,5-dimethylpyrazol-2-ium-3-carboxylate;yttrium (PubChem CID 159562779) has the molecular formula C19H25N2O3Y+ and a molecular weight of 418.33 g/mol. Its IUPAC name is ethyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2,5-dimethylpyrazol-2-ium-3-carboxylate;yttrium.

Molecular Properties

Compound Nameethyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2,5-dimethylpyrazol-2-ium-3-carboxylate;yttrium
PubChem CID159562779
Molecular FormulaC19H25N2O3Y+
Molecular Weight418.33 g/mol
Exact Mass418.09
IUPAC Nameethyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2,5-dimethylpyrazol-2-ium-3-carboxylate;yttrium
SMILESCCOC(=O)c1cc(C)n(CC(=O)Cc2c(C)cccc2C)[n+]1C.[Y]
InChIInChI=1S/C19H25N2O3.Y/c1-6-24-19(23)18-10-15(4)21(20(18)5)12-16(22)11-17-13(2)8-7-9-14(17)3;/h7-10H,6,11-12H2,1-5H3;/q+1;
InChIKeySTFIZTDRLQYZBX-UHFFFAOYSA-N
XLogP2.22
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dimethylphenyl)-3-(2,5-dimethylpyrazol-2-ium-1-yl)propan-2-one bromide
CID 159555879
ethyl 2,6-dimethylbenzoate
CID 520807
ethyl 2,5-dimethyl-1-phenylpyrazol-2-ium-3-carboxylate;hydrogen sulfate
CID 10882427
1-(2,6-dimethylphenyl)-3-(3-methyl-2-propylpyrazol-1-ium-1-yl)propan-2-one
CID 158305612
ethyl 2-[3-[3-(2,6-dimethylphenyl)-2-oxopropyl]imidazol-3-ium-1-yl]acetate bromide
CID 160973705
(2,6-dimethylphenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706186
ethyl 2-[2-(3-bromo-2-oxopropyl)-6-methylphenyl]acetate
CID 134631741
1-(2,6-dimethylphenyl)-4-propoxybutan-2-one
CID 105123511
diethyl benzene-1,3-dicarboxylate
CID 12491
1-(2,6-dimethylphenyl)-3-(methylamino)propan-2-one
CID 116553750
ethyl 3-amino-2-(3-bromo-2-oxopropyl)benzoate
CID 134645419
6-amino-1-(2,6-dimethylphenyl)hexan-2-one
CID 116571966

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2,5-dimethylpyrazol-2-ium-3-carboxylate;yttrium?
The IUPAC name of ethyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2,5-dimethylpyrazol-2-ium-3-carboxylate;yttrium (CID 159562779) is ethyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2,5-dimethylpyrazol-2-ium-3-carboxylate;yttrium.
What is the SMILES notation for ethyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2,5-dimethylpyrazol-2-ium-3-carboxylate;yttrium?
The canonical SMILES for ethyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2,5-dimethylpyrazol-2-ium-3-carboxylate;yttrium is CCOC(=O)c1cc(C)n(CC(=O)Cc2c(C)cccc2C)[n+]1C.[Y].
What is the InChIKey of ethyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2,5-dimethylpyrazol-2-ium-3-carboxylate;yttrium?
The InChIKey is STFIZTDRLQYZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N2O3.Y/c1-6-24-19(23)18-10-15(4)21(20(18)5)12-16(22)11-17-13(2)8-7-9-14(17)3;/h7-10H,6,11-12H2,1-5H3;/q+1;.
What are the key properties of ethyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2,5-dimethylpyrazol-2-ium-3-carboxylate;yttrium?
ethyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2,5-dimethylpyrazol-2-ium-3-carboxylate;yttrium has a molecular weight of 418.33 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2,5-dimethylpyrazol-2-ium-3-carboxylate;yttrium is sourced from PubChem (CID 159562779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).