2-methylpropyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate

C12H20N2O3 — CID 170618203

IUPAC2-methylpropyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate
SMILESCCc1cc(=O)n(CCC(=O)OCC(C)C)[nH]1
InChIInChI=1S/C12H20N2O3/c1-4-10-7-11(15)14(13-10)6-5-12(16)17-8-9(2)3/h7,9,13H,4-6,8H2,1-3H3
InChIKeyZYHLHMQNDGKQHL-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.33
Rot. Bonds6

About 2-methylpropyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate

2-methylpropyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate (PubChem CID 170618203) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-methylpropyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate.

Molecular Properties

Compound Name2-methylpropyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate
PubChem CID170618203
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name2-methylpropyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate
SMILESCCc1cc(=O)n(CCC(=O)OCC(C)C)[nH]1
InChIInChI=1S/C12H20N2O3/c1-4-10-7-11(15)14(13-10)6-5-12(16)17-8-9(2)3/h7,9,13H,4-6,8H2,1-3H3
InChIKeyZYHLHMQNDGKQHL-UHFFFAOYSA-N
XLogP1.33
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate?
The IUPAC name of 2-methylpropyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate (CID 170618203) is 2-methylpropyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate.
What is the SMILES notation for 2-methylpropyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate?
The canonical SMILES for 2-methylpropyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate is CCc1cc(=O)n(CCC(=O)OCC(C)C)[nH]1.
What is the InChIKey of 2-methylpropyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate?
The InChIKey is ZYHLHMQNDGKQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-4-10-7-11(15)14(13-10)6-5-12(16)17-8-9(2)3/h7,9,13H,4-6,8H2,1-3H3.
What are the key properties of 2-methylpropyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate?
2-methylpropyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate has a molecular weight of 240.30 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-(5-ethyl-3-oxo-1H-pyrazol-2-yl)propanoate is sourced from PubChem (CID 170618203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).