ethyl 3-oxo-3-(1-propan-2-ylpyrazol-4-yl)propanoate

C11H16N2O3 — CID 83814581

IUPACethyl 3-oxo-3-(1-propan-2-ylpyrazol-4-yl)propanoate
SMILESCCOC(=O)CC(=O)c1cnn(C(C)C)c1
InChIInChI=1S/C11H16N2O3/c1-4-16-11(15)5-10(14)9-6-12-13(7-9)8(2)3/h6-8H,4-5H2,1-3H3
InChIKeyNIGMDPJDPGFERK-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.60
Rot. Bonds5

About ethyl 3-oxo-3-(1-propan-2-ylpyrazol-4-yl)propanoate

ethyl 3-oxo-3-(1-propan-2-ylpyrazol-4-yl)propanoate (PubChem CID 83814581) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl 3-oxo-3-(1-propan-2-ylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-(1-propan-2-ylpyrazol-4-yl)propanoate
PubChem CID83814581
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Nameethyl 3-oxo-3-(1-propan-2-ylpyrazol-4-yl)propanoate
SMILESCCOC(=O)CC(=O)c1cnn(C(C)C)c1
InChIInChI=1S/C11H16N2O3/c1-4-16-11(15)5-10(14)9-6-12-13(7-9)8(2)3/h6-8H,4-5H2,1-3H3
InChIKeyNIGMDPJDPGFERK-UHFFFAOYSA-N
XLogP1.60
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-methoxy-1-propan-2-ylpyrazole-4-carboxamide
CID 130683619
methyl 1-propan-2-ylpyrazole-4-carboxylate
CID 55291716
N,1-di(propan-2-yl)pyrazole-4-carboxamide
CID 177272297
(1-propan-2-ylpyrazol-4-yl) N-propylcarbamate
CID 13101187
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1-propan-2-ylpyrazole-4-carboxamide
CID 100906688
ethyl 3-oxo-3-(1H-pyrazol-4-yl)propanoate
CID 22925068
3-(4-ethoxycarbonylpyrazol-1-yl)butanoic acid
CID 81498416
ethyl 4-[(1-propan-2-ylpyrazol-4-yl)methylamino]benzoate
CID 106704320
ethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate
CID 2763056
ethyl 3-(5-methyl-3-pyridinyl)-3-oxopropanoate
CID 142316844
ethyl 2-(1-propan-2-ylpyrazol-4-yl)oxypentanoate
CID 116799923
ethyl 1-[1-(cyclohexylamino)-1-oxopropan-2-yl]pyrazole-4-carboxylate
CID 81495464

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-(1-propan-2-ylpyrazol-4-yl)propanoate?
The IUPAC name of ethyl 3-oxo-3-(1-propan-2-ylpyrazol-4-yl)propanoate (CID 83814581) is ethyl 3-oxo-3-(1-propan-2-ylpyrazol-4-yl)propanoate.
What is the SMILES notation for ethyl 3-oxo-3-(1-propan-2-ylpyrazol-4-yl)propanoate?
The canonical SMILES for ethyl 3-oxo-3-(1-propan-2-ylpyrazol-4-yl)propanoate is CCOC(=O)CC(=O)c1cnn(C(C)C)c1.
What is the InChIKey of ethyl 3-oxo-3-(1-propan-2-ylpyrazol-4-yl)propanoate?
The InChIKey is NIGMDPJDPGFERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-4-16-11(15)5-10(14)9-6-12-13(7-9)8(2)3/h6-8H,4-5H2,1-3H3.
What are the key properties of ethyl 3-oxo-3-(1-propan-2-ylpyrazol-4-yl)propanoate?
ethyl 3-oxo-3-(1-propan-2-ylpyrazol-4-yl)propanoate has a molecular weight of 224.26 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-(1-propan-2-ylpyrazol-4-yl)propanoate is sourced from PubChem (CID 83814581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).