ethyl 4-[2-(4-fluorophenyl)ethyl]-5,7-dioxopyrazolo[1,5-a]pyrimidine-2-carboxylate

C17H16FN3O4 — CID 68986049

IUPACethyl 4-[2-(4-fluorophenyl)ethyl]-5,7-dioxopyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)C(=O)CC(=O)N2CCc1ccc(F)cc1
InChIInChI=1S/C17H16FN3O4/c1-2-25-17(24)13-9-14-20(15(22)10-16(23)21(14)19-13)8-7-11-3-5-12(18)6-4-11/h3-6,9H,2,7-8,10H2,1H3
InChIKeyIRCLAFGVTZQDIX-UHFFFAOYSA-N
MW345.33 g/mol
LogP1.82
Rot. Bonds5

About ethyl 4-[2-(4-fluorophenyl)ethyl]-5,7-dioxopyrazolo[1,5-a]pyrimidine-2-carboxylate

ethyl 4-[2-(4-fluorophenyl)ethyl]-5,7-dioxopyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 68986049) has the molecular formula C17H16FN3O4 and a molecular weight of 345.33 g/mol. Its IUPAC name is ethyl 4-[2-(4-fluorophenyl)ethyl]-5,7-dioxopyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-fluorophenyl)ethyl]-5,7-dioxopyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID68986049
Molecular FormulaC17H16FN3O4
Molecular Weight345.33 g/mol
Exact Mass345.11
IUPAC Nameethyl 4-[2-(4-fluorophenyl)ethyl]-5,7-dioxopyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)C(=O)CC(=O)N2CCc1ccc(F)cc1
InChIInChI=1S/C17H16FN3O4/c1-2-25-17(24)13-9-14-20(15(22)10-16(23)21(14)19-13)8-7-11-3-5-12(18)6-4-11/h3-6,9H,2,7-8,10H2,1H3
InChIKeyIRCLAFGVTZQDIX-UHFFFAOYSA-N
XLogP1.82
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-fluoro-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 53429376
ethyl 5-[(2R,3S)-2,3-dimethylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178087788
ethyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178087770
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
ethyl 5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872783
ethyl 1-[(4-fluorophenyl)methyl]-5-phenylpyrazole-3-carboxylate
CID 91872759
ethyl 5-(3,4-dimethylphenyl)-1-[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate
CID 46091224
ethyl 5-fluoro-1-methylpyrazole-3-carboxylate
CID 155722987
ethyl 5-amino-1-[2-(4-fluorophenyl)ethyl]pyrazole-4-carboxylate
CID 121305827
ethyl 2-(4-bromo-2-pyridinyl)-1-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxylate
CID 140966042
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 5-(3,3-difluoro-2-methylcyclobutyl)-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178087940

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-fluorophenyl)ethyl]-5,7-dioxopyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-[2-(4-fluorophenyl)ethyl]-5,7-dioxopyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 68986049) is ethyl 4-[2-(4-fluorophenyl)ethyl]-5,7-dioxopyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-fluorophenyl)ethyl]-5,7-dioxopyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-fluorophenyl)ethyl]-5,7-dioxopyrazolo[1,5-a]pyrimidine-2-carboxylate is CCOC(=O)c1cc2n(n1)C(=O)CC(=O)N2CCc1ccc(F)cc1.
What is the InChIKey of ethyl 4-[2-(4-fluorophenyl)ethyl]-5,7-dioxopyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is IRCLAFGVTZQDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O4/c1-2-25-17(24)13-9-14-20(15(22)10-16(23)21(14)19-13)8-7-11-3-5-12(18)6-4-11/h3-6,9H,2,7-8,10H2,1H3.
What are the key properties of ethyl 4-[2-(4-fluorophenyl)ethyl]-5,7-dioxopyrazolo[1,5-a]pyrimidine-2-carboxylate?
ethyl 4-[2-(4-fluorophenyl)ethyl]-5,7-dioxopyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 345.33 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-fluorophenyl)ethyl]-5,7-dioxopyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 68986049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).