3-(5-pyridin-3-yl-1H-imidazol-2-yl)butanoic acid

C12H13N3O2 — CID 116878820

IUPAC3-(5-pyridin-3-yl-1H-imidazol-2-yl)butanoic acid
SMILESCC(CC(=O)O)c1ncc(-c2cccnc2)[nH]1
InChIInChI=1S/C12H13N3O2/c1-8(5-11(16)17)12-14-7-10(15-12)9-3-2-4-13-6-9/h2-4,6-8H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyJXAOAVUCLRSLCN-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.05
Rot. Bonds4

About 3-(5-pyridin-3-yl-1H-imidazol-2-yl)butanoic acid

3-(5-pyridin-3-yl-1H-imidazol-2-yl)butanoic acid (PubChem CID 116878820) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-(5-pyridin-3-yl-1H-imidazol-2-yl)butanoic acid.

Molecular Properties

Compound Name3-(5-pyridin-3-yl-1H-imidazol-2-yl)butanoic acid
PubChem CID116878820
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name3-(5-pyridin-3-yl-1H-imidazol-2-yl)butanoic acid
SMILESCC(CC(=O)O)c1ncc(-c2cccnc2)[nH]1
InChIInChI=1S/C12H13N3O2/c1-8(5-11(16)17)12-14-7-10(15-12)9-3-2-4-13-6-9/h2-4,6-8H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyJXAOAVUCLRSLCN-UHFFFAOYSA-N
XLogP2.05
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-pyridin-4-yl-1H-imidazol-2-yl)butanoic acid
CID 116878821
molecular hydrogen;3-(2-propan-2-yl-1H-imidazol-5-yl)pyridine
CID 144904418
3-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]butanoic acid
CID 116878799
3-[5-(2-fluorophenyl)-1H-imidazol-2-yl]butanoic acid
CID 116878816
(5-pyridin-3-yl-1H-imidazol-2-yl)methylcarbamic acid
CID 143516631
3-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]butanoic acid
CID 116878808
3-(2-pyridin-3-yl-1,3-thiazol-4-yl)butanoic acid
CID 116889238
(E)-N-[(1R)-1-(5-phenyl-1H-imidazol-2-yl)propyl]-3-pyridin-3-ylprop-2-enamide
CID 95304316
(5-pyridin-3-yl-1H-imidazol-2-yl)methanamine
CID 43649236
(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 95426489
3-(3,4-dimethoxy-5-pyridin-3-ylphenyl)butanoic acid
CID 110447340
N-[(1R)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]pyridine-2-carboxamide
CID 94798661

Frequently Asked Questions

What is the IUPAC name of 3-(5-pyridin-3-yl-1H-imidazol-2-yl)butanoic acid?
The IUPAC name of 3-(5-pyridin-3-yl-1H-imidazol-2-yl)butanoic acid (CID 116878820) is 3-(5-pyridin-3-yl-1H-imidazol-2-yl)butanoic acid.
What is the SMILES notation for 3-(5-pyridin-3-yl-1H-imidazol-2-yl)butanoic acid?
The canonical SMILES for 3-(5-pyridin-3-yl-1H-imidazol-2-yl)butanoic acid is CC(CC(=O)O)c1ncc(-c2cccnc2)[nH]1.
What is the InChIKey of 3-(5-pyridin-3-yl-1H-imidazol-2-yl)butanoic acid?
The InChIKey is JXAOAVUCLRSLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-8(5-11(16)17)12-14-7-10(15-12)9-3-2-4-13-6-9/h2-4,6-8H,5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(5-pyridin-3-yl-1H-imidazol-2-yl)butanoic acid?
3-(5-pyridin-3-yl-1H-imidazol-2-yl)butanoic acid has a molecular weight of 231.25 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-pyridin-3-yl-1H-imidazol-2-yl)butanoic acid is sourced from PubChem (CID 116878820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).