2-(chloromethoxy)ethyl-trimethylsilane;diethyl 1H-pyrazole-3,5-dicarboxylate;diethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarboxylate

C30H53ClN4O10Si2 — CID 165098881

IUPAC2-(chloromethoxy)ethyl-trimethylsilane;diethyl 1H-pyrazole-3,5-dicarboxylate;diethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)[nH]n1.CCOC(=O)c1cc(C(=O)OCC)n(COCC[Si](C)(C)C)n1.C[Si](C)(C)CCOCCl
InChIInChI=1S/C15H26N2O5Si.C9H12N2O4.C6H15ClOSi/c1-6-21-14(18)12-10-13(15(19)22-7-2)17(16-12)11-20-8-9-23(3,4)5;1-3-14-8(12)6-5-7(11-10-6)9(13)15-4-2;1-9(2,3)5-4-8-6-7/h10H,6-9,11H2,1-5H3;5H,3-4H2,1-2H3,(H,10,11);4-6H2,1-3H3
InChIKeyXZHAWCPHOSRVLJ-UHFFFAOYSA-N
MW721.40 g/mol
LogP5.85
Rot. Bonds17

About 2-(chloromethoxy)ethyl-trimethylsilane;diethyl 1H-pyrazole-3,5-dicarboxylate;diethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarboxylate

2-(chloromethoxy)ethyl-trimethylsilane;diethyl 1H-pyrazole-3,5-dicarboxylate;diethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarboxylate (PubChem CID 165098881) has the molecular formula C30H53ClN4O10Si2 and a molecular weight of 721.40 g/mol. Its IUPAC name is 2-(chloromethoxy)ethyl-trimethylsilane;diethyl 1H-pyrazole-3,5-dicarboxylate;diethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Name2-(chloromethoxy)ethyl-trimethylsilane;diethyl 1H-pyrazole-3,5-dicarboxylate;diethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarboxylate
PubChem CID165098881
Molecular FormulaC30H53ClN4O10Si2
Molecular Weight721.40 g/mol
Exact Mass720.30
IUPAC Name2-(chloromethoxy)ethyl-trimethylsilane;diethyl 1H-pyrazole-3,5-dicarboxylate;diethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)[nH]n1.CCOC(=O)c1cc(C(=O)OCC)n(COCC[Si](C)(C)C)n1.C[Si](C)(C)CCOCCl
InChIInChI=1S/C15H26N2O5Si.C9H12N2O4.C6H15ClOSi/c1-6-21-14(18)12-10-13(15(19)22-7-2)17(16-12)11-20-8-9-23(3,4)5;1-3-14-8(12)6-5-7(11-10-6)9(13)15-4-2;1-9(2,3)5-4-8-6-7/h10H,6-9,11H2,1-5H3;5H,3-4H2,1-2H3,(H,10,11);4-6H2,1-3H3
InChIKeyXZHAWCPHOSRVLJ-UHFFFAOYSA-N
XLogP5.85
TPSA170.16 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.40
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethoxy)ethyl-trimethylsilane;diethyl 1H-pyrazole-3,5-dicarboxylate;diethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarboxylate?
The IUPAC name of 2-(chloromethoxy)ethyl-trimethylsilane;diethyl 1H-pyrazole-3,5-dicarboxylate;diethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarboxylate (CID 165098881) is 2-(chloromethoxy)ethyl-trimethylsilane;diethyl 1H-pyrazole-3,5-dicarboxylate;diethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarboxylate.
What is the SMILES notation for 2-(chloromethoxy)ethyl-trimethylsilane;diethyl 1H-pyrazole-3,5-dicarboxylate;diethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarboxylate?
The canonical SMILES for 2-(chloromethoxy)ethyl-trimethylsilane;diethyl 1H-pyrazole-3,5-dicarboxylate;diethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarboxylate is CCOC(=O)c1cc(C(=O)OCC)[nH]n1.CCOC(=O)c1cc(C(=O)OCC)n(COCC[Si](C)(C)C)n1.C[Si](C)(C)CCOCCl.
What is the InChIKey of 2-(chloromethoxy)ethyl-trimethylsilane;diethyl 1H-pyrazole-3,5-dicarboxylate;diethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarboxylate?
The InChIKey is XZHAWCPHOSRVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O5Si.C9H12N2O4.C6H15ClOSi/c1-6-21-14(18)12-10-13(15(19)22-7-2)17(16-12)11-20-8-9-23(3,4)5;1-3-14-8(12)6-5-7(11-10-6)9(13)15-4-2;1-9(2,3)5-4-8-6-7/h10H,6-9,11H2,1-5H3;5H,3-4H2,1-2H3,(H,10,11);4-6H2,1-3H3.
What are the key properties of 2-(chloromethoxy)ethyl-trimethylsilane;diethyl 1H-pyrazole-3,5-dicarboxylate;diethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarboxylate?
2-(chloromethoxy)ethyl-trimethylsilane;diethyl 1H-pyrazole-3,5-dicarboxylate;diethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarboxylate has a molecular weight of 721.40 g/mol, XLogP of 5.85, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethoxy)ethyl-trimethylsilane;diethyl 1H-pyrazole-3,5-dicarboxylate;diethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 165098881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).