ethyl 3-cyclopropyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate

C16H25F3N2O3Si — CID 167334496

IUPACethyl 3-cyclopropyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)c(C2CC2)nn1COCC[Si](C)(C)C
InChIInChI=1S/C16H25F3N2O3Si/c1-5-24-15(22)14-12(16(17,18)19)13(11-6-7-11)20-21(14)10-23-8-9-25(2,3)4/h11H,5-10H2,1-4H3
InChIKeyCTENHDKWNJVUOM-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.27
Rot. Bonds8

About ethyl 3-cyclopropyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate

ethyl 3-cyclopropyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate (PubChem CID 167334496) has the molecular formula C16H25F3N2O3Si and a molecular weight of 378.47 g/mol. Its IUPAC name is ethyl 3-cyclopropyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyclopropyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate
PubChem CID167334496
Molecular FormulaC16H25F3N2O3Si
Molecular Weight378.47 g/mol
Exact Mass378.16
IUPAC Nameethyl 3-cyclopropyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)c(C2CC2)nn1COCC[Si](C)(C)C
InChIInChI=1S/C16H25F3N2O3Si/c1-5-24-15(22)14-12(16(17,18)19)13(11-6-7-11)20-21(14)10-23-8-9-25(2,3)4/h11H,5-10H2,1-4H3
InChIKeyCTENHDKWNJVUOM-UHFFFAOYSA-N
XLogP4.27
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopropyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-cyclopropyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate (CID 167334496) is ethyl 3-cyclopropyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-cyclopropyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-cyclopropyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate is CCOC(=O)c1c(C(F)(F)F)c(C2CC2)nn1COCC[Si](C)(C)C.
What is the InChIKey of ethyl 3-cyclopropyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate?
The InChIKey is CTENHDKWNJVUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N2O3Si/c1-5-24-15(22)14-12(16(17,18)19)13(11-6-7-11)20-21(14)10-23-8-9-25(2,3)4/h11H,5-10H2,1-4H3.
What are the key properties of ethyl 3-cyclopropyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate?
ethyl 3-cyclopropyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopropyl-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 167334496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).