ethyl 5-oxo-2-propan-2-yl-1H-pyrazole-4-carboxylate

C9H14N2O3 — CID 23113372

IUPACethyl 5-oxo-2-propan-2-yl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C(C)C)[nH]c1=O
InChIInChI=1S/C9H14N2O3/c1-4-14-9(13)7-5-11(6(2)3)10-8(7)12/h5-6H,4H2,1-3H3,(H,10,12)
InChIKeyXLJIWYCCQDXCEQ-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.93
Rot. Bonds3

About ethyl 5-oxo-2-propan-2-yl-1H-pyrazole-4-carboxylate

ethyl 5-oxo-2-propan-2-yl-1H-pyrazole-4-carboxylate (PubChem CID 23113372) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl 5-oxo-2-propan-2-yl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-2-propan-2-yl-1H-pyrazole-4-carboxylate
PubChem CID23113372
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Nameethyl 5-oxo-2-propan-2-yl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C(C)C)[nH]c1=O
InChIInChI=1S/C9H14N2O3/c1-4-14-9(13)7-5-11(6(2)3)10-8(7)12/h5-6H,4H2,1-3H3,(H,10,12)
InChIKeyXLJIWYCCQDXCEQ-UHFFFAOYSA-N
XLogP0.93
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 ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(3,4-dimethylphenyl)-5-oxo-1H-pyrazole-4-carboxylate
CID 141261291
ethyl 2-iodophosphanyl-5-oxo-1H-pyrazole-4-carboxylate;ethyl 3-oxo-1,2-dihydropyrazole-4-carboxylate;methane
CID 156638810
diethyl 1-(diethylamino)pyrrole-3,4-dicarboxylate
CID 101478665
ethyl 3-hydroxy-2-oxo-1H-pyridine-4-carboxylate
CID 54697099
ethyl 3-(difluoromethyl)-6-methyl-2-oxo-1H-pyridine-4-carboxylate
CID 133103413
ethane;ethyl 7-methyl-4-oxo-1-propan-2-ylquinoline-3-carboxylate
CID 143904109
diethyl 2-methyl-6-oxo-1H-pyridine-3,5-dicarboxylate
CID 754450
ethyl 5-acetyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate
CID 14964584
ethyl 3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 23088347
ethyl 5,6,7-trifluoro-4-oxo-1-propan-2-ylquinoline-3-carboxylate
CID 167360941
4-acetyl-1,2-dihydropyrazol-3-one;ethyl 2-(oxan-2-yl)-5-oxo-1H-pyrazole-4-carboxylate
CID 158460198
ethyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 824655

Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-2-propan-2-yl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-oxo-2-propan-2-yl-1H-pyrazole-4-carboxylate (CID 23113372) is ethyl 5-oxo-2-propan-2-yl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-oxo-2-propan-2-yl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-oxo-2-propan-2-yl-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn(C(C)C)[nH]c1=O.
What is the InChIKey of ethyl 5-oxo-2-propan-2-yl-1H-pyrazole-4-carboxylate?
The InChIKey is XLJIWYCCQDXCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-4-14-9(13)7-5-11(6(2)3)10-8(7)12/h5-6H,4H2,1-3H3,(H,10,12).
What are the key properties of ethyl 5-oxo-2-propan-2-yl-1H-pyrazole-4-carboxylate?
ethyl 5-oxo-2-propan-2-yl-1H-pyrazole-4-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-2-propan-2-yl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 23113372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).