tris(4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one);gadolinium

C45H54GdN6O6 — CID 158131704

IUPACtris(4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one);gadolinium
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(=O)C(C)(C)C.Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)C(C)(C)C.Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)C(C)(C)C.[Gd]
InChIInChI=1S/3C15H18N2O2.Gd/c3*1-10-12(13(18)15(2,3)4)14(19)17(16-10)11-8-6-5-7-9-11;/h3*5-9,16H,1-4H3;
InChIKeyFSVVSKUAKGLOHR-UHFFFAOYSA-N
MW932.21 g/mol
LogP8.11
Rot. Bonds6

About tris(4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one);gadolinium

tris(4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one);gadolinium (PubChem CID 158131704) has the molecular formula C45H54GdN6O6 and a molecular weight of 932.21 g/mol. Its IUPAC name is tris(4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one);gadolinium.

Molecular Properties

Compound Nametris(4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one);gadolinium
PubChem CID158131704
Molecular FormulaC45H54GdN6O6
Molecular Weight932.21 g/mol
Exact Mass932.33
IUPAC Nametris(4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one);gadolinium
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(=O)C(C)(C)C.Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)C(C)(C)C.Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)C(C)(C)C.[Gd]
InChIInChI=1S/3C15H18N2O2.Gd/c3*1-10-12(13(18)15(2,3)4)14(19)17(16-10)11-8-6-5-7-9-11;/h3*5-9,16H,1-4H3;
InChIKeyFSVVSKUAKGLOHR-UHFFFAOYSA-N
XLogP8.11
TPSA164.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.21
LogP ≤ 58.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[(E)-3-chlorobut-2-enoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 6165996
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CID 177064754
bis(4-benzoyl-5-methyl-2-phenyl-1H-pyrazol-3-one);diphenyltin
CID 50897176
4-(4-acetyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 23468170
5-methyl-4-[N-[2-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazol-3-one
CID 3641993
ethyl 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbodithioate
CID 2738114
4-[C-ethyl-N-[2-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 139206322
5-methyl-2-phenyl-4-[C-(trifluoromethyl)-N-[3-[[2,2,2-trifluoro-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylidene]amino]propyl]carbonimidoyl]-1H-pyrazol-3-one
CID 136704215
N-(4-fluorophenyl)-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-oxoacetamide
CID 2325093
bis(diphenylphosphorylbenzene);erbium;tris(5-methyl-4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one)
CID 173272004
2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propane-2-sulfonic acid
CID 156786601
2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-sulfopropanoic acid
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Frequently Asked Questions

What is the IUPAC name of tris(4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one);gadolinium?
The IUPAC name of tris(4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one);gadolinium (CID 158131704) is tris(4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one);gadolinium.
What is the SMILES notation for tris(4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one);gadolinium?
The canonical SMILES for tris(4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one);gadolinium is Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)C(C)(C)C.Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)C(C)(C)C.Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)C(C)(C)C.[Gd].
What is the InChIKey of tris(4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one);gadolinium?
The InChIKey is FSVVSKUAKGLOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H18N2O2.Gd/c3*1-10-12(13(18)15(2,3)4)14(19)17(16-10)11-8-6-5-7-9-11;/h3*5-9,16H,1-4H3;.
What are the key properties of tris(4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one);gadolinium?
tris(4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one);gadolinium has a molecular weight of 932.21 g/mol, XLogP of 8.11, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one);gadolinium is sourced from PubChem (CID 158131704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).