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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Related Compounds

4-({[1-(2-cyanoethyl)-3-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 2473088
4-[4-(2-Adamantylcarbamoyl)-5-cyclopentylpyrazol-1-yl]benzoic acid
CID 25006686
4-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 2360654
4-({[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 2360683
4-[2-[[1-Tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl]benzoic acid
CID 56847977
4-[8-[[1-Butyl-3-[(2,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56848125
4-[2-Oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56848279
4-[8-[[1,3-Bis(4-fluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 86766032
4-[2-Oxo-8-[[1-phenyl-5-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 86766051
4-({[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 1342167
4-{[(1,3-diphenyl-1H-pyrazol-4-yl)carbonyl]amino}benzoic acid
CID 1342784
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2125747

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).