ethyl 3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate

C8H12N2O3 — CID 54090984

IUPACethyl 3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate
SMILESCCOC(=O)CCc1cc(=O)[nH][nH]1
InChIInChI=1S/C8H12N2O3/c1-2-13-8(12)4-3-6-5-7(11)10-9-6/h5H,2-4H2,1H3,(H2,9,10,11)
InChIKeyMTVCOXXCHCIHHS-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.20
Rot. Bonds4

About ethyl 3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate

ethyl 3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate (PubChem CID 54090984) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate
PubChem CID54090984
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Nameethyl 3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate
SMILESCCOC(=O)CCc1cc(=O)[nH][nH]1
InChIInChI=1S/C8H12N2O3/c1-2-13-8(12)4-3-6-5-7(11)10-9-6/h5H,2-4H2,1H3,(H2,9,10,11)
InChIKeyMTVCOXXCHCIHHS-UHFFFAOYSA-N
XLogP0.20
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 3-(3-hydroxy-1-isopropyl-1H-pyrazol-5-yl)propanoate
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ethyl 3-(3-hydroxy-1-methyl-1H-pyrazol-5-yl)propanoate
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ethyl 3-(1-ethyl-3-hydroxy-1H-pyrazol-5-yl)propanoate
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ethyl 3-(3-hydroxy-1-isobutyl-1H-pyrazol-5-yl)propanoate
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ethyl 3-(3-oxo-2-propan-2-yl-1H-pyrazol-5-yl)propanoate
CID 91430168
Ethyl 4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoate
CID 139981409
3-(5-Oxo-1,2-dihydropyrazol-3-yl)propanoic acid
CID 82416192
2-(5-Methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)ethyl acetate
CID 165353008

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate?
The IUPAC name of ethyl 3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate (CID 54090984) is ethyl 3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate.
What is the SMILES notation for ethyl 3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate?
The canonical SMILES for ethyl 3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate is CCOC(=O)CCc1cc(=O)[nH][nH]1.
What is the InChIKey of ethyl 3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate?
The InChIKey is MTVCOXXCHCIHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-2-13-8(12)4-3-6-5-7(11)10-9-6/h5H,2-4H2,1H3,(H2,9,10,11).
What are the key properties of ethyl 3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate?
ethyl 3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate has a molecular weight of 184.19 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoate is sourced from PubChem (CID 54090984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).