ethyl 5-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-chloro-3-methoxyphenyl)-1,2-oxazole-4-carboxylate

C28H35ClF3N3O5Si — CID 151577258

IUPACethyl 5-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-chloro-3-methoxyphenyl)-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(OC)c2Cl)noc1-c1cnn(C2CC(C)(O[Si](C)(C)C(C)(C)C)C2)c1C(F)(F)F
InChIInChI=1S/C28H35ClF3N3O5Si/c1-9-38-25(36)20-22(17-11-10-12-19(37-6)21(17)29)34-39-23(20)18-15-33-35(24(18)28(30,31)32)16-13-27(5,14-16)40-41(7,8)26(2,3)4/h10-12,15-16H,9,13-14H2,1-8H3
InChIKeyQFSFOWSVHMSHBH-UHFFFAOYSA-N
MW614.14 g/mol
LogP8.18
Rot. Bonds8

About ethyl 5-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-chloro-3-methoxyphenyl)-1,2-oxazole-4-carboxylate

ethyl 5-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-chloro-3-methoxyphenyl)-1,2-oxazole-4-carboxylate (PubChem CID 151577258) has the molecular formula C28H35ClF3N3O5Si and a molecular weight of 614.14 g/mol. Its IUPAC name is ethyl 5-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-chloro-3-methoxyphenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-chloro-3-methoxyphenyl)-1,2-oxazole-4-carboxylate
PubChem CID151577258
Molecular FormulaC28H35ClF3N3O5Si
Molecular Weight614.14 g/mol
Exact Mass613.20
IUPAC Nameethyl 5-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-chloro-3-methoxyphenyl)-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(OC)c2Cl)noc1-c1cnn(C2CC(C)(O[Si](C)(C)C(C)(C)C)C2)c1C(F)(F)F
InChIInChI=1S/C28H35ClF3N3O5Si/c1-9-38-25(36)20-22(17-11-10-12-19(37-6)21(17)29)34-39-23(20)18-15-33-35(24(18)28(30,31)32)16-13-27(5,14-16)40-41(7,8)26(2,3)4/h10-12,15-16H,9,13-14H2,1-8H3
InChIKeyQFSFOWSVHMSHBH-UHFFFAOYSA-N
XLogP8.18
TPSA88.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.14
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 5-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-chloro-3-methoxyphenyl)-1,2-oxazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-chloro-3-methoxyphenyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-chloro-3-methoxyphenyl)-1,2-oxazole-4-carboxylate (CID 151577258) is ethyl 5-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-chloro-3-methoxyphenyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-chloro-3-methoxyphenyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-chloro-3-methoxyphenyl)-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(-c2cccc(OC)c2Cl)noc1-c1cnn(C2CC(C)(O[Si](C)(C)C(C)(C)C)C2)c1C(F)(F)F.
What is the InChIKey of ethyl 5-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-chloro-3-methoxyphenyl)-1,2-oxazole-4-carboxylate?
The InChIKey is QFSFOWSVHMSHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClF3N3O5Si/c1-9-38-25(36)20-22(17-11-10-12-19(37-6)21(17)29)34-39-23(20)18-15-33-35(24(18)28(30,31)32)16-13-27(5,14-16)40-41(7,8)26(2,3)4/h10-12,15-16H,9,13-14H2,1-8H3.
What are the key properties of ethyl 5-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-chloro-3-methoxyphenyl)-1,2-oxazole-4-carboxylate?
ethyl 5-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-chloro-3-methoxyphenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 614.14 g/mol, XLogP of 8.18, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-[3-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-chloro-3-methoxyphenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 151577258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).