2-[1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-3-yl]benzoic acid

C21H20FN3O2 — CID 56911696

IUPAC2-[1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccccc1C1CCN(Cc2cn[nH]c2-c2ccc(F)cc2)C1
InChIInChI=1S/C21H20FN3O2/c22-17-7-5-14(6-8-17)20-16(11-23-24-20)13-25-10-9-15(12-25)18-3-1-2-4-19(18)21(26)27/h1-8,11,15H,9-10,12-13H2,(H,23,24)(H,26,27)
InChIKeyQCFLFRBVJJGYRX-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.90
Rot. Bonds5

About 2-[1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-3-yl]benzoic acid

2-[1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-3-yl]benzoic acid (PubChem CID 56911696) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-[1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-3-yl]benzoic acid
PubChem CID56911696
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name2-[1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccccc1C1CCN(Cc2cn[nH]c2-c2ccc(F)cc2)C1
InChIInChI=1S/C21H20FN3O2/c22-17-7-5-14(6-8-17)20-16(11-23-24-20)13-25-10-9-15(12-25)18-3-1-2-4-19(18)21(26)27/h1-8,11,15H,9-10,12-13H2,(H,23,24)(H,26,27)
InChIKeyQCFLFRBVJJGYRX-UHFFFAOYSA-N
XLogP3.90
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-3-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 2-[1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-3-yl]benzoic acid (CID 56911696) is 2-[1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 2-[1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 2-[1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-3-yl]benzoic acid is O=C(O)c1ccccc1C1CCN(Cc2cn[nH]c2-c2ccc(F)cc2)C1.
What is the InChIKey of 2-[1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-3-yl]benzoic acid?
The InChIKey is QCFLFRBVJJGYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2/c22-17-7-5-14(6-8-17)20-16(11-23-24-20)13-25-10-9-15(12-25)18-3-1-2-4-19(18)21(26)27/h1-8,11,15H,9-10,12-13H2,(H,23,24)(H,26,27).
What are the key properties of 2-[1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-3-yl]benzoic acid?
2-[1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-3-yl]benzoic acid has a molecular weight of 365.41 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 56911696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).