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

C26H27FN4O4 — CID 56602853

IUPAC4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoic acid
SMILESO=C(CCc1cc(-c2cccc(F)c2)n(-c2ccc(C(=O)O)cc2)n1)NCCCN1CCCC1=O
InChIInChI=1S/C26H27FN4O4/c27-20-5-1-4-19(16-20)23-17-21(29-31(23)22-10-7-18(8-11-22)26(34)35)9-12-24(32)28-13-3-15-30-14-2-6-25(30)33/h1,4-5,7-8,10-11,16-17H,2-3,6,9,12-15H2,(H,28,32)(H,34,35)
InChIKeyKAPFRBWXQGJDOR-UHFFFAOYSA-N
MW478.52 g/mol
LogP3.44
Rot. Bonds10

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

4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoic acid (PubChem CID 56602853) has the molecular formula C26H27FN4O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is 4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoic acid
PubChem CID56602853
Molecular FormulaC26H27FN4O4
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC Name4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoic acid
SMILESO=C(CCc1cc(-c2cccc(F)c2)n(-c2ccc(C(=O)O)cc2)n1)NCCCN1CCCC1=O
InChIInChI=1S/C26H27FN4O4/c27-20-5-1-4-19(16-20)23-17-21(29-31(23)22-10-7-18(8-11-22)26(34)35)9-12-24(32)28-13-3-15-30-14-2-6-25(30)33/h1,4-5,7-8,10-11,16-17H,2-3,6,9,12-15H2,(H,28,32)(H,34,35)
InChIKeyKAPFRBWXQGJDOR-UHFFFAOYSA-N
XLogP3.44
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoic acid (CID 56602853) is 4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoic acid is O=C(CCc1cc(-c2cccc(F)c2)n(-c2ccc(C(=O)O)cc2)n1)NCCCN1CCCC1=O.
What is the InChIKey of 4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoic acid?
The InChIKey is KAPFRBWXQGJDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O4/c27-20-5-1-4-19(16-20)23-17-21(29-31(23)22-10-7-18(8-11-22)26(34)35)9-12-24(32)28-13-3-15-30-14-2-6-25(30)33/h1,4-5,7-8,10-11,16-17H,2-3,6,9,12-15H2,(H,28,32)(H,34,35).
What are the key properties of 4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoic acid?
4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoic acid has a molecular weight of 478.52 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 56602853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).