3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoic acid

C25H19N5O2 — CID 129315584

IUPAC3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2cc(-c3ccnc(-c4ncc(-c5ccccc5)[nH]4)c3)cn2)c1
InChIInChI=1S/C25H19N5O2/c31-25(32)20-8-4-5-17(11-20)15-30-16-21(13-28-30)19-9-10-26-22(12-19)24-27-14-23(29-24)18-6-2-1-3-7-18/h1-14,16H,15H2,(H,27,29)(H,31,32)
InChIKeySNAILYHFPHRTGA-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.75
Rot. Bonds6

About 3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoic acid

3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoic acid (PubChem CID 129315584) has the molecular formula C25H19N5O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is 3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoic acid
PubChem CID129315584
Molecular FormulaC25H19N5O2
Molecular Weight421.46 g/mol
Exact Mass421.15
IUPAC Name3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2cc(-c3ccnc(-c4ncc(-c5ccccc5)[nH]4)c3)cn2)c1
InChIInChI=1S/C25H19N5O2/c31-25(32)20-8-4-5-17(11-20)15-30-16-21(13-28-30)19-9-10-26-22(12-19)24-27-14-23(29-24)18-6-2-1-3-7-18/h1-14,16H,15H2,(H,27,29)(H,31,32)
InChIKeySNAILYHFPHRTGA-UHFFFAOYSA-N
XLogP4.75
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoic acid (CID 129315584) is 3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2cc(-c3ccnc(-c4ncc(-c5ccccc5)[nH]4)c3)cn2)c1.
What is the InChIKey of 3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoic acid?
The InChIKey is SNAILYHFPHRTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2/c31-25(32)20-8-4-5-17(11-20)15-30-16-21(13-28-30)19-9-10-26-22(12-19)24-27-14-23(29-24)18-6-2-1-3-7-18/h1-14,16H,15H2,(H,27,29)(H,31,32).
What are the key properties of 3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoic acid?
3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoic acid has a molecular weight of 421.46 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 129315584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).