ethyl 3-(5-chloro-2-cyclopropyloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate

C21H29ClN2O4Si — CID 70496280

IUPACethyl 3-(5-chloro-2-cyclopropyloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(COCC[Si](C)(C)C)nc1-c1cc(Cl)ccc1OC1CC1
InChIInChI=1S/C21H29ClN2O4Si/c1-5-27-21(25)18-13-24(14-26-10-11-29(2,3)4)23-20(18)17-12-15(22)6-9-19(17)28-16-7-8-16/h6,9,12-13,16H,5,7-8,10-11,14H2,1-4H3
InChIKeyKQGSMACAMVBUKS-UHFFFAOYSA-N
MW437.01 g/mol
LogP5.23
Rot. Bonds10

About ethyl 3-(5-chloro-2-cyclopropyloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate

ethyl 3-(5-chloro-2-cyclopropyloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate (PubChem CID 70496280) has the molecular formula C21H29ClN2O4Si and a molecular weight of 437.01 g/mol. Its IUPAC name is ethyl 3-(5-chloro-2-cyclopropyloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(5-chloro-2-cyclopropyloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
PubChem CID70496280
Molecular FormulaC21H29ClN2O4Si
Molecular Weight437.01 g/mol
Exact Mass436.16
IUPAC Nameethyl 3-(5-chloro-2-cyclopropyloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(COCC[Si](C)(C)C)nc1-c1cc(Cl)ccc1OC1CC1
InChIInChI=1S/C21H29ClN2O4Si/c1-5-27-21(25)18-13-24(14-26-10-11-29(2,3)4)23-20(18)17-12-15(22)6-9-19(17)28-16-7-8-16/h6,9,12-13,16H,5,7-8,10-11,14H2,1-4H3
InChIKeyKQGSMACAMVBUKS-UHFFFAOYSA-N
XLogP5.23
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.01
LogP ≤ 55.23
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-chloro-2-cyclopropyloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(5-chloro-2-cyclopropyloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate (CID 70496280) is ethyl 3-(5-chloro-2-cyclopropyloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(5-chloro-2-cyclopropyloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(5-chloro-2-cyclopropyloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(COCC[Si](C)(C)C)nc1-c1cc(Cl)ccc1OC1CC1.
What is the InChIKey of ethyl 3-(5-chloro-2-cyclopropyloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate?
The InChIKey is KQGSMACAMVBUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O4Si/c1-5-27-21(25)18-13-24(14-26-10-11-29(2,3)4)23-20(18)17-12-15(22)6-9-19(17)28-16-7-8-16/h6,9,12-13,16H,5,7-8,10-11,14H2,1-4H3.
What are the key properties of ethyl 3-(5-chloro-2-cyclopropyloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate?
ethyl 3-(5-chloro-2-cyclopropyloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate has a molecular weight of 437.01 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-chloro-2-cyclopropyloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 70496280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).