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

C17H15N3O2 — CID 82559941

IUPAC3-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccnc2Cc2ccncc2)c1
InChIInChI=1S/C17H15N3O2/c21-17(22)15-3-1-2-14(10-15)12-20-9-8-19-16(20)11-13-4-6-18-7-5-13/h1-10H,11-12H2,(H,21,22)
InChIKeyIWGGPFBVVREZRE-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.62
Rot. Bonds5

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

3-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]benzoic acid (PubChem CID 82559941) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 3-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]benzoic acid
PubChem CID82559941
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name3-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccnc2Cc2ccncc2)c1
InChIInChI=1S/C17H15N3O2/c21-17(22)15-3-1-2-14(10-15)12-20-9-8-19-16(20)11-13-4-6-18-7-5-13/h1-10H,11-12H2,(H,21,22)
InChIKeyIWGGPFBVVREZRE-UHFFFAOYSA-N
XLogP2.62
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-[(2-chlorophenyl)methyl]imidazol-1-yl]methyl]benzoic acid
CID 82560021
3-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]benzonitrile
CID 82561391
[4-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]phenyl]methanamine
CID 82557868
3-[2-(pyridin-4-ylmethyl)imidazol-1-yl]propanoic acid
CID 82559935
2-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]phenol
CID 82559937
3-[[2-(4-chlorophenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560578
methyl 3-[[2-(thiophen-2-ylmethyl)imidazol-1-yl]methyl]benzoate
CID 82560942
3-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558759
3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560637
4-[[1-[[3-(aminomethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline
CID 82558654
3-[[2-(2-ethylsulfanylpyrimidin-5-yl)imidazol-1-yl]methyl]benzoic acid
CID 70708154
3-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 3159713

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]benzoic acid (CID 82559941) is 3-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2ccnc2Cc2ccncc2)c1.
What is the InChIKey of 3-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]benzoic acid?
The InChIKey is IWGGPFBVVREZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c21-17(22)15-3-1-2-14(10-15)12-20-9-8-19-16(20)11-13-4-6-18-7-5-13/h1-10H,11-12H2,(H,21,22).
What are the key properties of 3-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]benzoic acid?
3-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]benzoic acid has a molecular weight of 293.33 g/mol, XLogP of 2.62, 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]methyl]benzoic acid is sourced from PubChem (CID 82559941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).