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

C11H16N2O3 — CID 144738748

IUPACethyl 2-cyclobutyl-5-methyl-3-oxo-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)[nH]n(C2CCC2)c1=O
InChIInChI=1S/C11H16N2O3/c1-3-16-11(15)9-7(2)12-13(10(9)14)8-5-4-6-8/h8,12H,3-6H2,1-2H3
InChIKeyXGMJZSMAPWGTMJ-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.39
Rot. Bonds3

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

ethyl 2-cyclobutyl-5-methyl-3-oxo-1H-pyrazole-4-carboxylate (PubChem CID 144738748) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl 2-cyclobutyl-5-methyl-3-oxo-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyclobutyl-5-methyl-3-oxo-1H-pyrazole-4-carboxylate
PubChem CID144738748
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Nameethyl 2-cyclobutyl-5-methyl-3-oxo-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)[nH]n(C2CCC2)c1=O
InChIInChI=1S/C11H16N2O3/c1-3-16-11(15)9-7(2)12-13(10(9)14)8-5-4-6-8/h8,12H,3-6H2,1-2H3
InChIKeyXGMJZSMAPWGTMJ-UHFFFAOYSA-N
XLogP1.39
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 66022942
2-cyclopentyl-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one
CID 117123405
4-amino-2-cyclohexyl-5-methyl-1H-pyrazol-3-one
CID 112693118
methyl 2-(2-cyclohexyl-5-methyl-3-oxo-1H-pyrazol-4-yl)acetate
CID 125096468
ethyl 4-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2648976
ethyl 5-[(2,6-dimethylcyclohexyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 112817284
ethyl 2-cyclobutyltriazole-4-carboxylate
CID 129164713
ethyl 5-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7917535
ethyl 4-[1-(1-cyclobutylpiperidin-4-ylidene)ethyl]benzoate
CID 71270984
ethyl 2,5-dimethyl-4-[2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 7799796
ethyl 4-amino-1-cyclobutylpyrrole-3-carboxylate
CID 176705743
ethyl 3-methyl-5-oxo-1,2-dihydropyrazole-4-carboxylate
CID 11389644

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclobutyl-5-methyl-3-oxo-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 2-cyclobutyl-5-methyl-3-oxo-1H-pyrazole-4-carboxylate (CID 144738748) is ethyl 2-cyclobutyl-5-methyl-3-oxo-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 2-cyclobutyl-5-methyl-3-oxo-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 2-cyclobutyl-5-methyl-3-oxo-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(C)[nH]n(C2CCC2)c1=O.
What is the InChIKey of ethyl 2-cyclobutyl-5-methyl-3-oxo-1H-pyrazole-4-carboxylate?
The InChIKey is XGMJZSMAPWGTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-3-16-11(15)9-7(2)12-13(10(9)14)8-5-4-6-8/h8,12H,3-6H2,1-2H3.
What are the key properties of ethyl 2-cyclobutyl-5-methyl-3-oxo-1H-pyrazole-4-carboxylate?
ethyl 2-cyclobutyl-5-methyl-3-oxo-1H-pyrazole-4-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclobutyl-5-methyl-3-oxo-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 144738748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).