ethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-methylpyrazole-4-carboxylate

C13H20N2O5 — CID 12677009

IUPACethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)Cn1nc(C)c(C(=O)OCC)c1C(C)O
InChIInChI=1S/C13H20N2O5/c1-5-19-10(17)7-15-12(9(4)16)11(8(3)14-15)13(18)20-6-2/h9,16H,5-7H2,1-4H3
InChIKeyYXEGLKRXQVCWTR-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.98
Rot. Bonds6

About ethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-methylpyrazole-4-carboxylate

ethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-methylpyrazole-4-carboxylate (PubChem CID 12677009) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is ethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-methylpyrazole-4-carboxylate
PubChem CID12677009
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Nameethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)Cn1nc(C)c(C(=O)OCC)c1C(C)O
InChIInChI=1S/C13H20N2O5/c1-5-19-10(17)7-15-12(9(4)16)11(8(3)14-15)13(18)20-6-2/h9,16H,5-7H2,1-4H3
InChIKeyYXEGLKRXQVCWTR-UHFFFAOYSA-N
XLogP0.98
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,5-Dimethyl-4-methoxycarbonyl-1h-pyrazole-3-carboxylic acid
CID 10535943
3-Ethoxycarbonyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
CID 102455902
4-Ethoxycarbonyl-5-(1-hydroxymethyl)-1,3-dimethylpyrazole
CID 12520024
Ethyl 5-(1-hydroxyethyl)-1,3-dimethylpyrazole-4-carboxylate
CID 12520025
Ethyl 1-(2-ethoxy-2-oxoethyl)-5-(hydroxymethyl)-3-methylpyrazole-4-carboxylate
CID 12677008
methyl 1-methyl-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1H-pyrazole-4-carboxylate
CID 165632544
methyl 1-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyrazole-4-carboxylate
CID 165696780
methyl 1-methyl-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1H-pyrazole-4-carboxylate
CID 165704722
methyl 5-(2-fluoro-1-hydroxyethyl)-1-methyl-1H-pyrazole-4-carboxylate
CID 165965912
methyl 5-(2,2-difluoro-1-hydroxyethyl)-1-methyl-1H-pyrazole-4-carboxylate
CID 165976900
1-(2-Methoxyethyl)-5-methylpyrazole-3,4-dicarboxylic acid
CID 547077
Dimethyl 1-(2-methoxyethyl)-5-methylpyrazole-3,4-dicarboxylate
CID 606517

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-methylpyrazole-4-carboxylate (CID 12677009) is ethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-methylpyrazole-4-carboxylate is CCOC(=O)Cn1nc(C)c(C(=O)OCC)c1C(C)O.
What is the InChIKey of ethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-methylpyrazole-4-carboxylate?
The InChIKey is YXEGLKRXQVCWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-5-19-10(17)7-15-12(9(4)16)11(8(3)14-15)13(18)20-6-2/h9,16H,5-7H2,1-4H3.
What are the key properties of ethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-methylpyrazole-4-carboxylate?
ethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-methylpyrazole-4-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 12677009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).