4-[1-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]benzoic acid

C21H21N3O2 — CID 56888182

IUPAC4-[1-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2CCN(Cc3cccc(-n4cccn4)c3)C2)cc1
InChIInChI=1S/C21H21N3O2/c25-21(26)18-7-5-17(6-8-18)19-9-12-23(15-19)14-16-3-1-4-20(13-16)24-11-2-10-22-24/h1-8,10-11,13,19H,9,12,14-15H2,(H,25,26)
InChIKeyPGPGNDLKJIPGDB-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.56
Rot. Bonds5

About 4-[1-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]benzoic acid

4-[1-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]benzoic acid (PubChem CID 56888182) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[1-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]benzoic acid
PubChem CID56888182
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name4-[1-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2CCN(Cc3cccc(-n4cccn4)c3)C2)cc1
InChIInChI=1S/C21H21N3O2/c25-21(26)18-7-5-17(6-8-18)19-9-12-23(15-19)14-16-3-1-4-20(13-16)24-11-2-10-22-24/h1-8,10-11,13,19H,9,12,14-15H2,(H,25,26)
InChIKeyPGPGNDLKJIPGDB-UHFFFAOYSA-N
XLogP3.56
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]pyridine
CID 56913035
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
2-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]acetamide
CID 154563710
methyl (2S)-2-hydroxy-2-[1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]acetate
CID 97151791
(3R)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-ol
CID 63365329
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea
CID 86966924
1-[(3-fluorophenyl)methyl]-4-[(3-pyrazol-1-ylphenyl)methyl]piperazine
CID 56897722
3-[1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 75514760
2-[(2R)-1-(2-phenylethyl)-4-[(3-pyrazol-1-ylphenyl)methyl]piperazin-2-yl]ethanol
CID 30852850
1-cyclopentyl-4-[(3-pyrazol-1-ylphenyl)methyl]-1,4-diazepane
CID 70735219
(3-pyrazol-1-ylphenyl)-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 70745005

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 4-[1-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]benzoic acid (CID 56888182) is 4-[1-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]benzoic acid is O=C(O)c1ccc(C2CCN(Cc3cccc(-n4cccn4)c3)C2)cc1.
What is the InChIKey of 4-[1-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]benzoic acid?
The InChIKey is PGPGNDLKJIPGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c25-21(26)18-7-5-17(6-8-18)19-9-12-23(15-19)14-16-3-1-4-20(13-16)24-11-2-10-22-24/h1-8,10-11,13,19H,9,12,14-15H2,(H,25,26).
What are the key properties of 4-[1-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]benzoic acid?
4-[1-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]benzoic acid has a molecular weight of 347.42 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 56888182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).