[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate

C26H23FN4O4 — CID 139000261

IUPAC[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate
SMILESCC(=O)C(Cc1ccccc1)NC(=O)COC(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1
InChIInChI=1S/C26H23FN4O4/c1-18(32)23(15-19-7-3-2-4-8-19)29-24(33)17-35-26(34)22-16-28-31(21-11-9-20(27)10-12-21)25(22)30-13-5-6-14-30/h2-14,16,23H,15,17H2,1H3,(H,29,33)
InChIKeyYAFLRNMOOPXQKM-UHFFFAOYSA-N
MW474.49 g/mol
LogP3.28
Rot. Bonds9

About [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate

[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate (PubChem CID 139000261) has the molecular formula C26H23FN4O4 and a molecular weight of 474.49 g/mol. Its IUPAC name is [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate
PubChem CID139000261
Molecular FormulaC26H23FN4O4
Molecular Weight474.49 g/mol
Exact Mass474.17
IUPAC Name[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate
SMILESCC(=O)C(Cc1ccccc1)NC(=O)COC(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1
InChIInChI=1S/C26H23FN4O4/c1-18(32)23(15-19-7-3-2-4-8-19)29-24(33)17-35-26(34)22-16-28-31(21-11-9-20(27)10-12-21)25(22)30-13-5-6-14-30/h2-14,16,23H,15,17H2,1H3,(H,29,33)
InChIKeyYAFLRNMOOPXQKM-UHFFFAOYSA-N
XLogP3.28
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate (CID 139000261) is [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate is CC(=O)C(Cc1ccccc1)NC(=O)COC(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1.
What is the InChIKey of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate?
The InChIKey is YAFLRNMOOPXQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4/c1-18(32)23(15-19-7-3-2-4-8-19)29-24(33)17-35-26(34)22-16-28-31(21-11-9-20(27)10-12-21)25(22)30-13-5-6-14-30/h2-14,16,23H,15,17H2,1H3,(H,29,33).
What are the key properties of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate?
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate has a molecular weight of 474.49 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylate is sourced from PubChem (CID 139000261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).