ethyl 2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-pyrazole-5-carboxylate

C10H14N2O5 — CID 21062966

IUPACethyl 2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)Cn1[nH]c(C(=O)OCC)cc1=O
InChIInChI=1S/C10H14N2O5/c1-3-16-9(14)6-12-8(13)5-7(11-12)10(15)17-4-2/h5,11H,3-4,6H2,1-2H3
InChIKeyOACNQMZAXYVUQG-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.08
Rot. Bonds5

About ethyl 2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-pyrazole-5-carboxylate

ethyl 2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-pyrazole-5-carboxylate (PubChem CID 21062966) has the molecular formula C10H14N2O5 and a molecular weight of 242.23 g/mol. Its IUPAC name is ethyl 2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-pyrazole-5-carboxylate
PubChem CID21062966
Molecular FormulaC10H14N2O5
Molecular Weight242.23 g/mol
Exact Mass242.09
IUPAC Nameethyl 2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)Cn1[nH]c(C(=O)OCC)cc1=O
InChIInChI=1S/C10H14N2O5/c1-3-16-9(14)6-12-8(13)5-7(11-12)10(15)17-4-2/h5,11H,3-4,6H2,1-2H3
InChIKeyOACNQMZAXYVUQG-UHFFFAOYSA-N
XLogP-0.08
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-Hydroxy-1-methyl-1H-pyrazole-3-carboxylic acid methyl ester
CID 334058
ethyl 2-(5-hydroxy-3-methyl-1H-pyrazol-1-yl)acetate
CID 21501940
Methyl 2-methyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate
CID 304501
Ethyl 1-methyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate
CID 12492952
ethyl 1-ethyl-3-hydroxy-1H-pyrazole-5-carboxylate
CID 75409812
Ethyl 2-[5-hydroxy-3-(trifluoromethyl)pyrazolyl]acetate
CID 4766909
ethyl 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylate
CID 53654179
ethyl 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate
CID 118141423
ethyl 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylate
CID 118141473
methyl 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate
CID 168175670
methyl 3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate
CID 175566014
Ethyl 2-methyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate
CID 639724

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-pyrazole-5-carboxylate (CID 21062966) is ethyl 2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-pyrazole-5-carboxylate is CCOC(=O)Cn1[nH]c(C(=O)OCC)cc1=O.
What is the InChIKey of ethyl 2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-pyrazole-5-carboxylate?
The InChIKey is OACNQMZAXYVUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5/c1-3-16-9(14)6-12-8(13)5-7(11-12)10(15)17-4-2/h5,11H,3-4,6H2,1-2H3.
What are the key properties of ethyl 2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-pyrazole-5-carboxylate?
ethyl 2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-pyrazole-5-carboxylate has a molecular weight of 242.23 g/mol, XLogP of -0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 21062966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).