ethyl 5-(2,2-dimethylpropoxy)-1-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate

C15H24N2O5 — CID 21062968

IUPACethyl 5-(2,2-dimethylpropoxy)-1-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)Cn1nc(C(=O)OCC)cc1OCC(C)(C)C
InChIInChI=1S/C15H24N2O5/c1-6-20-13(18)9-17-12(22-10-15(3,4)5)8-11(16-17)14(19)21-7-2/h8H,6-7,9-10H2,1-5H3
InChIKeyYBCSVZRVTGRQFY-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.05
Rot. Bonds7

About ethyl 5-(2,2-dimethylpropoxy)-1-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate

ethyl 5-(2,2-dimethylpropoxy)-1-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate (PubChem CID 21062968) has the molecular formula C15H24N2O5 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethyl 5-(2,2-dimethylpropoxy)-1-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,2-dimethylpropoxy)-1-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate
PubChem CID21062968
Molecular FormulaC15H24N2O5
Molecular Weight312.37 g/mol
Exact Mass312.17
IUPAC Nameethyl 5-(2,2-dimethylpropoxy)-1-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)Cn1nc(C(=O)OCC)cc1OCC(C)(C)C
InChIInChI=1S/C15H24N2O5/c1-6-20-13(18)9-17-12(22-10-15(3,4)5)8-11(16-17)14(19)21-7-2/h8H,6-7,9-10H2,1-5H3
InChIKeyYBCSVZRVTGRQFY-UHFFFAOYSA-N
XLogP2.05
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,2-dimethylpropoxy)-1-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(2,2-dimethylpropoxy)-1-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate (CID 21062968) is ethyl 5-(2,2-dimethylpropoxy)-1-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2,2-dimethylpropoxy)-1-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2,2-dimethylpropoxy)-1-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate is CCOC(=O)Cn1nc(C(=O)OCC)cc1OCC(C)(C)C.
What is the InChIKey of ethyl 5-(2,2-dimethylpropoxy)-1-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate?
The InChIKey is YBCSVZRVTGRQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O5/c1-6-20-13(18)9-17-12(22-10-15(3,4)5)8-11(16-17)14(19)21-7-2/h8H,6-7,9-10H2,1-5H3.
What are the key properties of ethyl 5-(2,2-dimethylpropoxy)-1-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate?
ethyl 5-(2,2-dimethylpropoxy)-1-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,2-dimethylpropoxy)-1-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 21062968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).