ethyl 2-ethyl-4-methyl-5-oxo-1H-pyrazole-3-carboxylate

C9H14N2O3 — CID 138585003

IUPACethyl 2-ethyl-4-methyl-5-oxo-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(=O)[nH]n1CC
InChIInChI=1S/C9H14N2O3/c1-4-11-7(9(13)14-5-2)6(3)8(12)10-11/h4-5H2,1-3H3,(H,10,12)
InChIKeyZDGLLZGNZYICOG-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.68
Rot. Bonds3

About ethyl 2-ethyl-4-methyl-5-oxo-1H-pyrazole-3-carboxylate

ethyl 2-ethyl-4-methyl-5-oxo-1H-pyrazole-3-carboxylate (PubChem CID 138585003) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl 2-ethyl-4-methyl-5-oxo-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-4-methyl-5-oxo-1H-pyrazole-3-carboxylate
PubChem CID138585003
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Nameethyl 2-ethyl-4-methyl-5-oxo-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(=O)[nH]n1CC
InChIInChI=1S/C9H14N2O3/c1-4-11-7(9(13)14-5-2)6(3)8(12)10-11/h4-5H2,1-3H3,(H,10,12)
InChIKeyZDGLLZGNZYICOG-UHFFFAOYSA-N
XLogP0.68
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-ethyl-3-hydroxy-1H-pyrazole-5-carboxylate
CID 75409812
Ethyl 5-Hydroxy-4-methylpyrazole-3-carboxylate
CID 13010360
ethyl 2-(cyclopropylmethyl)-4-fluoro-5-oxo-1H-pyrazole-3-carboxylate
CID 138584785
Ethyl 4-fluoro-3-hydroxy-1-methyl-1h-pyrazole-5-carboxylate
CID 164664243
1-Ethoxycarbonylmethyl-5-hydroxy-1H-pyrazole-3-carboxylic acid ethyl ester
CID 21062966
ethyl 5-hydroxy-1,4-dimethyl-1H-pyrazole-3-carboxylate
CID 68350057
2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)ethyl acetate
CID 91170517
Ethyl 3-hydroxy-1-isobutyl-1H-pyrazole-5-carboxylate
CID 97181927
ethyl 4-amino-2-ethyl-3-oxo-1H-pyrazole-5-carboxylate
CID 124006132
3-Methyl-1,4,6,7-tetrahydropyrazolo[5,1-c][1,4]oxazin-2-one
CID 130470998
ethyl 2,4-dimethyl-5-oxo-1H-pyrazole-3-carboxylate
CID 131488270
ethyl 4-methyl-5-oxo-2-propan-2-yl-1H-pyrazole-3-carboxylate
CID 138584446

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-4-methyl-5-oxo-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 2-ethyl-4-methyl-5-oxo-1H-pyrazole-3-carboxylate (CID 138585003) is ethyl 2-ethyl-4-methyl-5-oxo-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-4-methyl-5-oxo-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-ethyl-4-methyl-5-oxo-1H-pyrazole-3-carboxylate is CCOC(=O)c1c(C)c(=O)[nH]n1CC.
What is the InChIKey of ethyl 2-ethyl-4-methyl-5-oxo-1H-pyrazole-3-carboxylate?
The InChIKey is ZDGLLZGNZYICOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-4-11-7(9(13)14-5-2)6(3)8(12)10-11/h4-5H2,1-3H3,(H,10,12).
What are the key properties of ethyl 2-ethyl-4-methyl-5-oxo-1H-pyrazole-3-carboxylate?
ethyl 2-ethyl-4-methyl-5-oxo-1H-pyrazole-3-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-4-methyl-5-oxo-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 138585003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).