ethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoate

C28H31FN4O4 — CID 67997387

IUPACethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nc(CCC(=O)NCCCN3CCCC3=O)cc2-c2cccc(F)c2)cc1
InChIInChI=1S/C28H31FN4O4/c1-2-37-28(36)20-9-12-24(13-10-20)33-25(21-6-3-7-22(29)18-21)19-23(31-33)11-14-26(34)30-15-5-17-32-16-4-8-27(32)35/h3,6-7,9-10,12-13,18-19H,2,4-5,8,11,14-17H2,1H3,(H,30,34)
InChIKeyOFGGYAJCWYCGKZ-UHFFFAOYSA-N
MW506.58 g/mol
LogP3.92
Rot. Bonds11

About ethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoate

ethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoate (PubChem CID 67997387) has the molecular formula C28H31FN4O4 and a molecular weight of 506.58 g/mol. Its IUPAC name is ethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoate
PubChem CID67997387
Molecular FormulaC28H31FN4O4
Molecular Weight506.58 g/mol
Exact Mass506.23
IUPAC Nameethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nc(CCC(=O)NCCCN3CCCC3=O)cc2-c2cccc(F)c2)cc1
InChIInChI=1S/C28H31FN4O4/c1-2-37-28(36)20-9-12-24(13-10-20)33-25(21-6-3-7-22(29)18-21)19-23(31-33)11-14-26(34)30-15-5-17-32-16-4-8-27(32)35/h3,6-7,9-10,12-13,18-19H,2,4-5,8,11,14-17H2,1H3,(H,30,34)
InChIKeyOFGGYAJCWYCGKZ-UHFFFAOYSA-N
XLogP3.92
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoate (CID 67997387) is ethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoate is CCOC(=O)c1ccc(-n2nc(CCC(=O)NCCCN3CCCC3=O)cc2-c2cccc(F)c2)cc1.
What is the InChIKey of ethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoate?
The InChIKey is OFGGYAJCWYCGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O4/c1-2-37-28(36)20-9-12-24(13-10-20)33-25(21-6-3-7-22(29)18-21)19-23(31-33)11-14-26(34)30-15-5-17-32-16-4-8-27(32)35/h3,6-7,9-10,12-13,18-19H,2,4-5,8,11,14-17H2,1H3,(H,30,34).
What are the key properties of ethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoate?
ethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoate has a molecular weight of 506.58 g/mol, XLogP of 3.92, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoate is sourced from PubChem (CID 67997387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).