1-[5-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-4-yl]ethanone

C31H36N2O3Si — CID 54383318

IUPAC1-[5-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-4-yl]ethanone
SMILESCOc1ccc(Cn2nc(-c3ccccc3)c(C(C)=O)c2-c2cccc(O[Si](C)(C)C(C)(C)C)c2)cc1
InChIInChI=1S/C31H36N2O3Si/c1-22(34)28-29(24-12-9-8-10-13-24)32-33(21-23-16-18-26(35-5)19-17-23)30(28)25-14-11-15-27(20-25)36-37(6,7)31(2,3)4/h8-20H,21H2,1-7H3
InChIKeyVBMHWSZEDCITND-UHFFFAOYSA-N
MW512.73 g/mol
LogP7.86
Rot. Bonds8

About 1-[5-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-4-yl]ethanone

1-[5-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-4-yl]ethanone (PubChem CID 54383318) has the molecular formula C31H36N2O3Si and a molecular weight of 512.73 g/mol. Its IUPAC name is 1-[5-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-4-yl]ethanone
PubChem CID54383318
Molecular FormulaC31H36N2O3Si
Molecular Weight512.73 g/mol
Exact Mass512.25
IUPAC Name1-[5-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-4-yl]ethanone
SMILESCOc1ccc(Cn2nc(-c3ccccc3)c(C(C)=O)c2-c2cccc(O[Si](C)(C)C(C)(C)C)c2)cc1
InChIInChI=1S/C31H36N2O3Si/c1-22(34)28-29(24-12-9-8-10-13-24)32-33(21-23-16-18-26(35-5)19-17-23)30(28)25-14-11-15-27(20-25)36-37(6,7)31(2,3)4/h8-20H,21H2,1-7H3
InChIKeyVBMHWSZEDCITND-UHFFFAOYSA-N
XLogP7.86
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3,5-bis(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrazole
CID 19586223
5-hydroxy-2-[(4-methoxyphenyl)methyl]-6-phenylpyridazin-3-one
CID 123582637
[1-[(4-methoxyphenyl)methyl]-3-phenylindazol-7-yl]carbamic acid
CID 90156932
phenyl N-[1-[(4-methoxyphenyl)methyl]-3-phenylindazol-7-yl]carbamate
CID 140745450
1-benzyl-4-bromo-3,5-bis(4-methoxyphenyl)pyrazole
CID 19586324
5-bromo-1-[(4-methoxyphenyl)methyl]-3-phenylindazole
CID 162528409
1-[1-benzyl-4-[3-(3-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone
CID 53493548
4-chloro-1-[(4-ethenylphenyl)methyl]-3,5-bis(3-methoxyphenyl)pyrazole
CID 17025443
1-[4-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone
CID 90162740
[1-benzyl-5-(3-methoxyphenyl)pyrazol-3-yl]methanamine
CID 82072444
4-bromo-1-[(4-methoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrazole
CID 19586803
3,5-bis(3-bromophenyl)-4-chloro-1-[(3-methoxyphenyl)methyl]pyrazole
CID 17025240

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-4-yl]ethanone?
The IUPAC name of 1-[5-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-4-yl]ethanone (CID 54383318) is 1-[5-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-4-yl]ethanone?
The canonical SMILES for 1-[5-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-4-yl]ethanone is COc1ccc(Cn2nc(-c3ccccc3)c(C(C)=O)c2-c2cccc(O[Si](C)(C)C(C)(C)C)c2)cc1.
What is the InChIKey of 1-[5-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-4-yl]ethanone?
The InChIKey is VBMHWSZEDCITND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O3Si/c1-22(34)28-29(24-12-9-8-10-13-24)32-33(21-23-16-18-26(35-5)19-17-23)30(28)25-14-11-15-27(20-25)36-37(6,7)31(2,3)4/h8-20H,21H2,1-7H3.
What are the key properties of 1-[5-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-4-yl]ethanone?
1-[5-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-4-yl]ethanone has a molecular weight of 512.73 g/mol, XLogP of 7.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazol-4-yl]ethanone is sourced from PubChem (CID 54383318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).