ethyl 3-oxo-3-(1H-pyrazol-4-yl)propanoate

C8H10N2O3 — CID 22925068

IUPACethyl 3-oxo-3-(1H-pyrazol-4-yl)propanoate
SMILESCCOC(=O)CC(=O)c1cn[nH]c1
InChIInChI=1S/C8H10N2O3/c1-2-13-8(12)3-7(11)6-4-9-10-5-6/h4-5H,2-3H2,1H3,(H,9,10)
InChIKeyFOMRDFZUYZBFKX-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.55
Rot. Bonds4

About ethyl 3-oxo-3-(1H-pyrazol-4-yl)propanoate

ethyl 3-oxo-3-(1H-pyrazol-4-yl)propanoate (PubChem CID 22925068) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is ethyl 3-oxo-3-(1H-pyrazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-(1H-pyrazol-4-yl)propanoate
PubChem CID22925068
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Nameethyl 3-oxo-3-(1H-pyrazol-4-yl)propanoate
SMILESCCOC(=O)CC(=O)c1cn[nH]c1
InChIInChI=1S/C8H10N2O3/c1-2-13-8(12)3-7(11)6-4-9-10-5-6/h4-5H,2-3H2,1H3,(H,9,10)
InChIKeyFOMRDFZUYZBFKX-UHFFFAOYSA-N
XLogP0.55
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-pyrazol-4-yl)propan-1-one
CID 59363533
N-ethyl-3-oxo-3-(1H-pyrazol-4-yl)propanamide
CID 22925257
ethyl 4-(1H-pyrazole-4-carbonylamino)butanoate
CID 60788161
ethyl 1H-pyrazole-4-carboxylate;molecular hydrogen
CID 164534260
N-methyl-3-oxo-3-(1H-pyrazol-4-yl)propanamide
CID 22925181
ethyl 2-(1H-pyrazol-4-yl)acetate
CID 20555345
ethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate
CID 2763056
ethyl 3-(5-methyl-3-pyridinyl)-3-oxopropanoate
CID 142316844
N-methyl-1H-pyrazole-4-carboxamide;propane
CID 155700970
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
CID 6332799
CID 6332799
ethyl 3-(2H-benzotriazol-5-yl)-3-oxopropanoate
CID 70925636

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-(1H-pyrazol-4-yl)propanoate?
The IUPAC name of ethyl 3-oxo-3-(1H-pyrazol-4-yl)propanoate (CID 22925068) is ethyl 3-oxo-3-(1H-pyrazol-4-yl)propanoate.
What is the SMILES notation for ethyl 3-oxo-3-(1H-pyrazol-4-yl)propanoate?
The canonical SMILES for ethyl 3-oxo-3-(1H-pyrazol-4-yl)propanoate is CCOC(=O)CC(=O)c1cn[nH]c1.
What is the InChIKey of ethyl 3-oxo-3-(1H-pyrazol-4-yl)propanoate?
The InChIKey is FOMRDFZUYZBFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-2-13-8(12)3-7(11)6-4-9-10-5-6/h4-5H,2-3H2,1H3,(H,9,10).
What are the key properties of ethyl 3-oxo-3-(1H-pyrazol-4-yl)propanoate?
ethyl 3-oxo-3-(1H-pyrazol-4-yl)propanoate has a molecular weight of 182.18 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-(1H-pyrazol-4-yl)propanoate is sourced from PubChem (CID 22925068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).