1,5-dimethyl-2-phenyl-4-[1-(2-tributylsilyloxyphenyl)ethylideneamino]pyrazol-3-one

C31H45N3O2Si — CID 66555493

IUPAC1,5-dimethyl-2-phenyl-4-[1-(2-tributylsilyloxyphenyl)ethylideneamino]pyrazol-3-one
SMILESCCCC[Si](CCCC)(CCCC)Oc1ccccc1/C(C)=N/c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C31H45N3O2Si/c1-7-10-22-37(23-11-8-2,24-12-9-3)36-29-21-17-16-20-28(29)25(4)32-30-26(5)33(6)34(31(30)35)27-18-14-13-15-19-27/h13-21H,7-12,22-24H2,1-6H3/b32-25+
InChIKeyAYJQMXFIVWKVTH-WGPBWIAQSA-N
MW519.81 g/mol
LogP8.35
Rot. Bonds14

About 1,5-dimethyl-2-phenyl-4-[1-(2-tributylsilyloxyphenyl)ethylideneamino]pyrazol-3-one

1,5-dimethyl-2-phenyl-4-[1-(2-tributylsilyloxyphenyl)ethylideneamino]pyrazol-3-one (PubChem CID 66555493) has the molecular formula C31H45N3O2Si and a molecular weight of 519.81 g/mol. Its IUPAC name is 1,5-dimethyl-2-phenyl-4-[1-(2-tributylsilyloxyphenyl)ethylideneamino]pyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-2-phenyl-4-[1-(2-tributylsilyloxyphenyl)ethylideneamino]pyrazol-3-one
PubChem CID66555493
Molecular FormulaC31H45N3O2Si
Molecular Weight519.81 g/mol
Exact Mass519.33
IUPAC Name1,5-dimethyl-2-phenyl-4-[1-(2-tributylsilyloxyphenyl)ethylideneamino]pyrazol-3-one
SMILESCCCC[Si](CCCC)(CCCC)Oc1ccccc1/C(C)=N/c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C31H45N3O2Si/c1-7-10-22-37(23-11-8-2,24-12-9-3)36-29-21-17-16-20-28(29)25(4)32-30-26(5)33(6)34(31(30)35)27-18-14-13-15-19-27/h13-21H,7-12,22-24H2,1-6H3/b32-25+
InChIKeyAYJQMXFIVWKVTH-WGPBWIAQSA-N
XLogP8.35
TPSA48.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.81
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[1-(2,5-dihydroxyphenyl)ethylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 135857168
4-[1-(2,4-dihydroxyphenyl)ethylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one;molybdenum;oxygen(2-);dichloride;isothiocyanate
CID 135932475
2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-diphenylguanidine
CID 2140220
methyl 2-cyano-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-methylsulfanylpropanoate
CID 91526043
4-(diethylaminodiazenyl)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 785550
4-[(2-butoxy-5-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 545014
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenoxy]acetic acid;hydrate
CID 139070005
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxybenzamide
CID 1043889
[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenyl]-dodecyl-dimethylazanium
CID 175685208
1-[amino-(4-methoxyanilino)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)guanidine
CID 3252183
5-[N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 3733132
4-[(2-diphenylphosphoryloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3526394

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-phenyl-4-[1-(2-tributylsilyloxyphenyl)ethylideneamino]pyrazol-3-one?
The IUPAC name of 1,5-dimethyl-2-phenyl-4-[1-(2-tributylsilyloxyphenyl)ethylideneamino]pyrazol-3-one (CID 66555493) is 1,5-dimethyl-2-phenyl-4-[1-(2-tributylsilyloxyphenyl)ethylideneamino]pyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-2-phenyl-4-[1-(2-tributylsilyloxyphenyl)ethylideneamino]pyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-2-phenyl-4-[1-(2-tributylsilyloxyphenyl)ethylideneamino]pyrazol-3-one is CCCC[Si](CCCC)(CCCC)Oc1ccccc1/C(C)=N/c1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 1,5-dimethyl-2-phenyl-4-[1-(2-tributylsilyloxyphenyl)ethylideneamino]pyrazol-3-one?
The InChIKey is AYJQMXFIVWKVTH-WGPBWIAQSA-N. The full InChI is InChI=1S/C31H45N3O2Si/c1-7-10-22-37(23-11-8-2,24-12-9-3)36-29-21-17-16-20-28(29)25(4)32-30-26(5)33(6)34(31(30)35)27-18-14-13-15-19-27/h13-21H,7-12,22-24H2,1-6H3/b32-25+.
What are the key properties of 1,5-dimethyl-2-phenyl-4-[1-(2-tributylsilyloxyphenyl)ethylideneamino]pyrazol-3-one?
1,5-dimethyl-2-phenyl-4-[1-(2-tributylsilyloxyphenyl)ethylideneamino]pyrazol-3-one has a molecular weight of 519.81 g/mol, XLogP of 8.35, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-phenyl-4-[1-(2-tributylsilyloxyphenyl)ethylideneamino]pyrazol-3-one is sourced from PubChem (CID 66555493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).