ethyl 2-(2-methylpropyl)-5-oxo-1H-pyrazole-3-carboxylate;methane

C11H20N2O3 — CID 158683335

IUPACethyl 2-(2-methylpropyl)-5-oxo-1H-pyrazole-3-carboxylate;methane
SMILESC.CCOC(=O)c1cc(=O)[nH]n1CC(C)C
InChIInChI=1S/C10H16N2O3.CH4/c1-4-15-10(14)8-5-9(13)11-12(8)6-7(2)3;/h5,7H,4,6H2,1-3H3,(H,11,13);1H4
InChIKeyIFKMONPHHTXHHO-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.65
Rot. Bonds4

About ethyl 2-(2-methylpropyl)-5-oxo-1H-pyrazole-3-carboxylate;methane

ethyl 2-(2-methylpropyl)-5-oxo-1H-pyrazole-3-carboxylate;methane (PubChem CID 158683335) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 2-(2-methylpropyl)-5-oxo-1H-pyrazole-3-carboxylate;methane.

Molecular Properties

Compound Nameethyl 2-(2-methylpropyl)-5-oxo-1H-pyrazole-3-carboxylate;methane
PubChem CID158683335
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Nameethyl 2-(2-methylpropyl)-5-oxo-1H-pyrazole-3-carboxylate;methane
SMILESC.CCOC(=O)c1cc(=O)[nH]n1CC(C)C
InChIInChI=1S/C10H16N2O3.CH4/c1-4-15-10(14)8-5-9(13)11-12(8)6-7(2)3;/h5,7H,4,6H2,1-3H3,(H,11,13);1H4
InChIKeyIFKMONPHHTXHHO-UHFFFAOYSA-N
XLogP1.65
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylpropyl)-5-oxo-1H-pyrazole-3-carboxylate;methane?
The IUPAC name of ethyl 2-(2-methylpropyl)-5-oxo-1H-pyrazole-3-carboxylate;methane (CID 158683335) is ethyl 2-(2-methylpropyl)-5-oxo-1H-pyrazole-3-carboxylate;methane.
What is the SMILES notation for ethyl 2-(2-methylpropyl)-5-oxo-1H-pyrazole-3-carboxylate;methane?
The canonical SMILES for ethyl 2-(2-methylpropyl)-5-oxo-1H-pyrazole-3-carboxylate;methane is C.CCOC(=O)c1cc(=O)[nH]n1CC(C)C.
What is the InChIKey of ethyl 2-(2-methylpropyl)-5-oxo-1H-pyrazole-3-carboxylate;methane?
The InChIKey is IFKMONPHHTXHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3.CH4/c1-4-15-10(14)8-5-9(13)11-12(8)6-7(2)3;/h5,7H,4,6H2,1-3H3,(H,11,13);1H4.
What are the key properties of ethyl 2-(2-methylpropyl)-5-oxo-1H-pyrazole-3-carboxylate;methane?
ethyl 2-(2-methylpropyl)-5-oxo-1H-pyrazole-3-carboxylate;methane has a molecular weight of 228.29 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylpropyl)-5-oxo-1H-pyrazole-3-carboxylate;methane is sourced from PubChem (CID 158683335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).