ethyl 4-[3-(furan-3-yl)-5-oxo-4H-pyrazol-1-yl]benzoate

C16H14N2O4 — CID 90135591

IUPACethyl 4-[3-(furan-3-yl)-5-oxo-4H-pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2N=C(c3ccoc3)CC2=O)cc1
InChIInChI=1S/C16H14N2O4/c1-2-22-16(20)11-3-5-13(6-4-11)18-15(19)9-14(17-18)12-7-8-21-10-12/h3-8,10H,2,9H2,1H3
InChIKeyPSTQKMJXEFTKOE-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.60
Rot. Bonds4

About ethyl 4-[3-(furan-3-yl)-5-oxo-4H-pyrazol-1-yl]benzoate

ethyl 4-[3-(furan-3-yl)-5-oxo-4H-pyrazol-1-yl]benzoate (PubChem CID 90135591) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is ethyl 4-[3-(furan-3-yl)-5-oxo-4H-pyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(furan-3-yl)-5-oxo-4H-pyrazol-1-yl]benzoate
PubChem CID90135591
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Nameethyl 4-[3-(furan-3-yl)-5-oxo-4H-pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2N=C(c3ccoc3)CC2=O)cc1
InChIInChI=1S/C16H14N2O4/c1-2-22-16(20)11-3-5-13(6-4-11)18-15(19)9-14(17-18)12-7-8-21-10-12/h3-8,10H,2,9H2,1H3
InChIKeyPSTQKMJXEFTKOE-UHFFFAOYSA-N
XLogP2.60
TPSA72.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(furan-3-yl)benzoate
CID 86071197
4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzoic acid
CID 15834353
ethyl 4-(furan-3-ylmethyl)benzoate
CID 101411930
sodium 4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
CID 162368120
ethyl 4-(3,5-dioxothiomorpholin-4-yl)benzoate
CID 2732377
ethyl 4-pyrrol-1-ylbenzoate
CID 2736468
ethyl furan-3-carboxylate;furan-3-carboxylic acid
CID 158096971
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 748937
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate
CID 10467980

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(furan-3-yl)-5-oxo-4H-pyrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-(furan-3-yl)-5-oxo-4H-pyrazol-1-yl]benzoate (CID 90135591) is ethyl 4-[3-(furan-3-yl)-5-oxo-4H-pyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-(furan-3-yl)-5-oxo-4H-pyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-(furan-3-yl)-5-oxo-4H-pyrazol-1-yl]benzoate is CCOC(=O)c1ccc(N2N=C(c3ccoc3)CC2=O)cc1.
What is the InChIKey of ethyl 4-[3-(furan-3-yl)-5-oxo-4H-pyrazol-1-yl]benzoate?
The InChIKey is PSTQKMJXEFTKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-2-22-16(20)11-3-5-13(6-4-11)18-15(19)9-14(17-18)12-7-8-21-10-12/h3-8,10H,2,9H2,1H3.
What are the key properties of ethyl 4-[3-(furan-3-yl)-5-oxo-4H-pyrazol-1-yl]benzoate?
ethyl 4-[3-(furan-3-yl)-5-oxo-4H-pyrazol-1-yl]benzoate has a molecular weight of 298.30 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(furan-3-yl)-5-oxo-4H-pyrazol-1-yl]benzoate is sourced from PubChem (CID 90135591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).