ethyl 5-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate

C20H31N2O5PSi — CID 135063583

IUPACethyl 5-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(COCC[Si](C)(C)C)c1P(=O)(OCC)c1ccccc1
InChIInChI=1S/C20H31N2O5PSi/c1-6-26-20(23)18-15-21-22(16-25-13-14-29(3,4)5)19(18)28(24,27-7-2)17-11-9-8-10-12-17/h8-12,15H,6-7,13-14,16H2,1-5H3
InChIKeyPVZYESZBJONNLW-UHFFFAOYSA-N
MW438.54 g/mol
LogP3.64
Rot. Bonds11

About ethyl 5-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate

ethyl 5-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate (PubChem CID 135063583) has the molecular formula C20H31N2O5PSi and a molecular weight of 438.54 g/mol. Its IUPAC name is ethyl 5-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
PubChem CID135063583
Molecular FormulaC20H31N2O5PSi
Molecular Weight438.54 g/mol
Exact Mass438.17
IUPAC Nameethyl 5-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(COCC[Si](C)(C)C)c1P(=O)(OCC)c1ccccc1
InChIInChI=1S/C20H31N2O5PSi/c1-6-26-20(23)18-15-21-22(16-25-13-14-29(3,4)5)19(18)28(24,27-7-2)17-11-9-8-10-12-17/h8-12,15H,6-7,13-14,16H2,1-5H3
InChIKeyPVZYESZBJONNLW-UHFFFAOYSA-N
XLogP3.64
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(2-trimethylsilylethoxymethyl)indazole-7-carboxylate
CID 167405141
ethyl 9-(2-trimethylsilylethoxymethyl)pyrido[3,4-b]indole-4-carboxylate
CID 10809190
ethyl 5-amino-1-benzylpyrazole-4-carboxylate
CID 785810
ethyl 2-[3-bromo-4-oxo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]acetate
CID 165392709
ethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 69370657
ethyl 3-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 123609397
2-[[5-[cyclopropyl(phenyl)phosphoryl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 135064926
ethyl 7-[(1S)-1-[methyl-(4-phenylbenzoyl)amino]-2-phenylmethoxyethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]pyridine-4-carboxylate
CID 177286878
methyl 5-nitro-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
CID 166058271
ethyl 5-formyl-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
CID 90036511
2-[(4,5-dimethylpyrazol-1-yl)methoxy]ethyl-trimethylsilane
CID 156784527
ethyl 3-prop-1-ynyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
CID 163216453

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate (CID 135063583) is ethyl 5-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(COCC[Si](C)(C)C)c1P(=O)(OCC)c1ccccc1.
What is the InChIKey of ethyl 5-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate?
The InChIKey is PVZYESZBJONNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N2O5PSi/c1-6-26-20(23)18-15-21-22(16-25-13-14-29(3,4)5)19(18)28(24,27-7-2)17-11-9-8-10-12-17/h8-12,15H,6-7,13-14,16H2,1-5H3.
What are the key properties of ethyl 5-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate?
ethyl 5-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate has a molecular weight of 438.54 g/mol, XLogP of 3.64, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 135063583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).