3-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile

C18H26N3O3PSi — CID 135066177

IUPAC3-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile
SMILESCCOP(=O)(c1ccccc1)c1cc(C#N)n(COCC[Si](C)(C)C)n1
InChIInChI=1S/C18H26N3O3PSi/c1-5-24-25(22,17-9-7-6-8-10-17)18-13-16(14-19)21(20-18)15-23-11-12-26(2,3)4/h6-10,13H,5,11-12,15H2,1-4H3
InChIKeyYNIPZSCZGVRZKS-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.33
Rot. Bonds9

About 3-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile

3-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile (PubChem CID 135066177) has the molecular formula C18H26N3O3PSi and a molecular weight of 391.48 g/mol. Its IUPAC name is 3-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile
PubChem CID135066177
Molecular FormulaC18H26N3O3PSi
Molecular Weight391.48 g/mol
Exact Mass391.15
IUPAC Name3-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile
SMILESCCOP(=O)(c1ccccc1)c1cc(C#N)n(COCC[Si](C)(C)C)n1
InChIInChI=1S/C18H26N3O3PSi/c1-5-24-25(22,17-9-7-6-8-10-17)18-13-16(14-19)21(20-18)15-23-11-12-26(2,3)4/h6-10,13H,5,11-12,15H2,1-4H3
InChIKeyYNIPZSCZGVRZKS-UHFFFAOYSA-N
XLogP3.33
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 3-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile?
The IUPAC name of 3-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile (CID 135066177) is 3-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile.
What is the SMILES notation for 3-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile?
The canonical SMILES for 3-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile is CCOP(=O)(c1ccccc1)c1cc(C#N)n(COCC[Si](C)(C)C)n1.
What is the InChIKey of 3-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile?
The InChIKey is YNIPZSCZGVRZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N3O3PSi/c1-5-24-25(22,17-9-7-6-8-10-17)18-13-16(14-19)21(20-18)15-23-11-12-26(2,3)4/h6-10,13H,5,11-12,15H2,1-4H3.
What are the key properties of 3-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile?
3-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile has a molecular weight of 391.48 g/mol, XLogP of 3.33, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethoxy(phenyl)phosphoryl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile is sourced from PubChem (CID 135066177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).