ethyl 3-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate

C20H31F3N2O4Si — CID 151927308

IUPACethyl 3-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cnn(C2CC(C)(O[Si](C)(C)C(C)(C)C)C2)c1C(F)(F)F
InChIInChI=1S/C20H31F3N2O4Si/c1-8-28-16(27)9-15(26)14-12-24-25(17(14)20(21,22)23)13-10-19(5,11-13)29-30(6,7)18(2,3)4/h12-13H,8-11H2,1-7H3
InChIKeySYAPREUQVOLNAT-UHFFFAOYSA-N
MW448.56 g/mol
LogP5.15
Rot. Bonds7

About ethyl 3-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate

ethyl 3-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate (PubChem CID 151927308) has the molecular formula C20H31F3N2O4Si and a molecular weight of 448.56 g/mol. Its IUPAC name is ethyl 3-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate
PubChem CID151927308
Molecular FormulaC20H31F3N2O4Si
Molecular Weight448.56 g/mol
Exact Mass448.20
IUPAC Nameethyl 3-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cnn(C2CC(C)(O[Si](C)(C)C(C)(C)C)C2)c1C(F)(F)F
InChIInChI=1S/C20H31F3N2O4Si/c1-8-28-16(27)9-15(26)14-12-24-25(17(14)20(21,22)23)13-10-19(5,11-13)29-30(6,7)18(2,3)4/h12-13H,8-11H2,1-7H3
InChIKeySYAPREUQVOLNAT-UHFFFAOYSA-N
XLogP5.15
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate (CID 151927308) is ethyl 3-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate is CCOC(=O)CC(=O)c1cnn(C2CC(C)(O[Si](C)(C)C(C)(C)C)C2)c1C(F)(F)F.
What is the InChIKey of ethyl 3-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate?
The InChIKey is SYAPREUQVOLNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N2O4Si/c1-8-28-16(27)9-15(26)14-12-24-25(17(14)20(21,22)23)13-10-19(5,11-13)29-30(6,7)18(2,3)4/h12-13H,8-11H2,1-7H3.
What are the key properties of ethyl 3-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate?
ethyl 3-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate has a molecular weight of 448.56 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoate is sourced from PubChem (CID 151927308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).