ethyl 4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoate

C9H14N2O3 — CID 139981409

IUPACethyl 4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoate
SMILESCCOC(=O)CCCc1cc(=O)[nH][nH]1
InChIInChI=1S/C9H14N2O3/c1-2-14-9(13)5-3-4-7-6-8(12)11-10-7/h6H,2-5H2,1H3,(H2,10,11,12)
InChIKeyYARHLCHBPKGTSG-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.59
Rot. Bonds5

About ethyl 4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoate

ethyl 4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoate (PubChem CID 139981409) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl 4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoate
PubChem CID139981409
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Nameethyl 4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoate
SMILESCCOC(=O)CCCc1cc(=O)[nH][nH]1
InChIInChI=1S/C9H14N2O3/c1-2-14-9(13)5-3-4-7-6-8(12)11-10-7/h6H,2-5H2,1H3,(H2,10,11,12)
InChIKeyYARHLCHBPKGTSG-UHFFFAOYSA-N
XLogP0.59
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoate?
The IUPAC name of ethyl 4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoate (CID 139981409) is ethyl 4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoate.
What is the SMILES notation for ethyl 4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoate?
The canonical SMILES for ethyl 4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoate is CCOC(=O)CCCc1cc(=O)[nH][nH]1.
What is the InChIKey of ethyl 4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoate?
The InChIKey is YARHLCHBPKGTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-2-14-9(13)5-3-4-7-6-8(12)11-10-7/h6H,2-5H2,1H3,(H2,10,11,12).
What are the key properties of ethyl 4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoate?
ethyl 4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoate has a molecular weight of 198.22 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-oxo-1,2-dihydropyrazol-3-yl)butanoate is sourced from PubChem (CID 139981409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).