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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Related Compounds

ethyl 3-cyclopropyl-1-[(3,3-difluoro-1-bicyclo[3.1.0]hexanyl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxylate
CID 171800552
tert-butyl 3-(3-hydroxycyclopentyl)-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 131748474
methyl 4-amino-3-(3,3,3-trifluoroprop-1-en-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate
CID 167439416
1-[4-[4-[4-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]cyclohexyl]propan-2-one
CID 159438084
ethyl 6-[5-cyclopropyl-3-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate
CID 153434238
ethyl 5-methyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 59677265
ethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 69370657
ethyl 3-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 123609397
ethyl 2-formyl-5-methyl-3-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 166074597
ethyl 5-hydroxy-4-oxo-1-(2-trimethylsilylethoxymethyl)pyridazine-3-carboxylate
CID 140713204
ethyl 1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylate;1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]-N-[(6R)-3-methyl-2-(2-trimethylsilylethoxymethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-6-yl]pyrazole-4-carboxamide;1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylic acid
CID 158182357
ethyl 2-[[(1R,2R)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclopropyl]methoxy]acetate
CID 175394482

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).