3-[2-(pyridin-4-ylmethyl)imidazol-1-yl]propanoic acid

C12H13N3O2 — CID 82559935

IUPAC3-[2-(pyridin-4-ylmethyl)imidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccnc1Cc1ccncc1
InChIInChI=1S/C12H13N3O2/c16-12(17)3-7-15-8-6-14-11(15)9-10-1-4-13-5-2-10/h1-2,4-6,8H,3,7,9H2,(H,16,17)
InChIKeySRNYWJQXVHWSCK-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.34
Rot. Bonds5

About 3-[2-(pyridin-4-ylmethyl)imidazol-1-yl]propanoic acid

3-[2-(pyridin-4-ylmethyl)imidazol-1-yl]propanoic acid (PubChem CID 82559935) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 3-[2-(pyridin-4-ylmethyl)imidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(pyridin-4-ylmethyl)imidazol-1-yl]propanoic acid
PubChem CID82559935
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name3-[2-(pyridin-4-ylmethyl)imidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccnc1Cc1ccncc1
InChIInChI=1S/C12H13N3O2/c16-12(17)3-7-15-8-6-14-11(15)9-10-1-4-13-5-2-10/h1-2,4-6,8H,3,7,9H2,(H,16,17)
InChIKeySRNYWJQXVHWSCK-UHFFFAOYSA-N
XLogP1.34
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-ethylimidazol-1-yl)propanoic acid
CID 579344
3-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]benzoic acid
CID 82559941
2-[2-[(4-aminophenyl)methyl]imidazol-1-yl]acetic acid
CID 82558589
octanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine
CID 139176949
2-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]phenol
CID 82559937
3-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid
CID 117362604
[4-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]phenyl]methanamine
CID 82557868
2-[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]acetic acid
CID 82560223
4-[[1-(4-aminobutyl)imidazol-2-yl]methyl]aniline
CID 82558650
2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]ethanamine
CID 82558035
3-[2-[[4-(trifluoromethyl)phenyl]methyl]imidazol-1-yl]propan-1-amine
CID 82558553
3-(2-ethylimidazol-1-yl)-1-phenylpropan-1-one
CID 116691859

Frequently Asked Questions

What is the IUPAC name of 3-[2-(pyridin-4-ylmethyl)imidazol-1-yl]propanoic acid?
The IUPAC name of 3-[2-(pyridin-4-ylmethyl)imidazol-1-yl]propanoic acid (CID 82559935) is 3-[2-(pyridin-4-ylmethyl)imidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-(pyridin-4-ylmethyl)imidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-(pyridin-4-ylmethyl)imidazol-1-yl]propanoic acid is O=C(O)CCn1ccnc1Cc1ccncc1.
What is the InChIKey of 3-[2-(pyridin-4-ylmethyl)imidazol-1-yl]propanoic acid?
The InChIKey is SRNYWJQXVHWSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c16-12(17)3-7-15-8-6-14-11(15)9-10-1-4-13-5-2-10/h1-2,4-6,8H,3,7,9H2,(H,16,17).
What are the key properties of 3-[2-(pyridin-4-ylmethyl)imidazol-1-yl]propanoic acid?
3-[2-(pyridin-4-ylmethyl)imidazol-1-yl]propanoic acid has a molecular weight of 231.26 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(pyridin-4-ylmethyl)imidazol-1-yl]propanoic acid is sourced from PubChem (CID 82559935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).