4-[1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-yl]benzoic acid

C21H19N3O3 — CID 56909627

IUPAC4-[1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2CCN(C(=O)c3cccc(-c4ncc[nH]4)c3)C2)cc1
InChIInChI=1S/C21H19N3O3/c25-20(17-3-1-2-16(12-17)19-22-9-10-23-19)24-11-8-18(13-24)14-4-6-15(7-5-14)21(26)27/h1-7,9-10,12,18H,8,11,13H2,(H,22,23)(H,26,27)
InChIKeyNJXCZEAEMHJVOL-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.40
Rot. Bonds4

About 4-[1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-yl]benzoic acid

4-[1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-yl]benzoic acid (PubChem CID 56909627) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-[1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-yl]benzoic acid
PubChem CID56909627
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name4-[1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2CCN(C(=O)c3cccc(-c4ncc[nH]4)c3)C2)cc1
InChIInChI=1S/C21H19N3O3/c25-20(17-3-1-2-16(12-17)19-22-9-10-23-19)24-11-8-18(13-24)14-4-6-15(7-5-14)21(26)27/h1-7,9-10,12,18H,8,11,13H2,(H,22,23)(H,26,27)
InChIKeyNJXCZEAEMHJVOL-UHFFFAOYSA-N
XLogP3.40
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1H-imidazol-2-yl)benzoic Acid
CID 1475901
3-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoic acid
CID 59345567
3-Hydroxy-3-(1H-imidazol-2-yl)-2-phenethyl-2,3-dihydro-isoindol-1-one
CID 2865571
N-[3-(5-Carbamimidoyl-2-hydroxy-phenyl)-propyl]-4-(1H-imidazol-2-yl)-benzamide
CID 135962022
N-[(E)-3-(5-Carbamimidoyl-2-hydroxy-phenyl)-allyl]-4-(1H-imidazol-2-yl)-benzamide
CID 136058187
2-(1H-Imidazol-2-yl)benzoic acid
CID 16767379
(2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[4-(1H-imidazol-2-yl)-benzoylamino]-butyric acid methyl ester
CID 44290584
4''-(2-(5-phenyl-1H-imidazol-2-yl)ethyl)biphenyl-2-carboxylic acid
CID 46882061
4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 118720995
2-Cyclohexyl-3-hydroxy-3-(1H-imidazol-2-yl)-1-isoindolinone
CID 607941
2-[4-[(2-Butylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 10404658
methyl 4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate
CID 71579538

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 4-[1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-yl]benzoic acid (CID 56909627) is 4-[1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-yl]benzoic acid is O=C(O)c1ccc(C2CCN(C(=O)c3cccc(-c4ncc[nH]4)c3)C2)cc1.
What is the InChIKey of 4-[1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-yl]benzoic acid?
The InChIKey is NJXCZEAEMHJVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c25-20(17-3-1-2-16(12-17)19-22-9-10-23-19)24-11-8-18(13-24)14-4-6-15(7-5-14)21(26)27/h1-7,9-10,12,18H,8,11,13H2,(H,22,23)(H,26,27).
What are the key properties of 4-[1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-yl]benzoic acid?
4-[1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-yl]benzoic acid has a molecular weight of 361.40 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 56909627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).