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

C10H16N2O3 — CID 97181927

IUPACethyl 2-(2-methylpropyl)-5-oxo-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(=O)[nH]n1CC(C)C
InChIInChI=1S/C10H16N2O3/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)
InChIKeyZUZKUXZYIKEVJP-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.01
Rot. Bonds4

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

ethyl 2-(2-methylpropyl)-5-oxo-1H-pyrazole-3-carboxylate (PubChem CID 97181927) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is ethyl 2-(2-methylpropyl)-5-oxo-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-methylpropyl)-5-oxo-1H-pyrazole-3-carboxylate
PubChem CID97181927
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Nameethyl 2-(2-methylpropyl)-5-oxo-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(=O)[nH]n1CC(C)C
InChIInChI=1S/C10H16N2O3/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)
InChIKeyZUZKUXZYIKEVJP-UHFFFAOYSA-N
XLogP1.01
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.01
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?
The IUPAC name of ethyl 2-(2-methylpropyl)-5-oxo-1H-pyrazole-3-carboxylate (CID 97181927) is ethyl 2-(2-methylpropyl)-5-oxo-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-methylpropyl)-5-oxo-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-(2-methylpropyl)-5-oxo-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(=O)[nH]n1CC(C)C.
What is the InChIKey of ethyl 2-(2-methylpropyl)-5-oxo-1H-pyrazole-3-carboxylate?
The InChIKey is ZUZKUXZYIKEVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/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).
What are the key properties of ethyl 2-(2-methylpropyl)-5-oxo-1H-pyrazole-3-carboxylate?
ethyl 2-(2-methylpropyl)-5-oxo-1H-pyrazole-3-carboxylate has a molecular weight of 212.25 g/mol, XLogP of 1.01, 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 is sourced from PubChem (CID 97181927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).