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

C27H20F3N5O4 — CID 129315798

IUPAC4-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc(Cn2cc(-c3ccnc(-c4ncc(-c5ccccc5)[nH]4)c3)cn2)cc1
InChIInChI=1S/C25H19N5O2.C2HF3O2/c31-25(32)19-8-6-17(7-9-19)15-30-16-21(13-28-30)20-10-11-26-22(12-20)24-27-14-23(29-24)18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-14,16H,15H2,(H,27,29)(H,31,32);(H,6,7)
InChIKeyWGWLCKXEFINZEP-UHFFFAOYSA-N
MW535.48 g/mol
LogP5.38
Rot. Bonds6

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

4-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 129315798) has the molecular formula C27H20F3N5O4 and a molecular weight of 535.48 g/mol. Its IUPAC name is 4-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID129315798
Molecular FormulaC27H20F3N5O4
Molecular Weight535.48 g/mol
Exact Mass535.15
IUPAC Name4-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc(Cn2cc(-c3ccnc(-c4ncc(-c5ccccc5)[nH]4)c3)cn2)cc1
InChIInChI=1S/C25H19N5O2.C2HF3O2/c31-25(32)19-8-6-17(7-9-19)15-30-16-21(13-28-30)20-10-11-26-22(12-20)24-27-14-23(29-24)18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-14,16H,15H2,(H,27,29)(H,31,32);(H,6,7)
InChIKeyWGWLCKXEFINZEP-UHFFFAOYSA-N
XLogP5.38
TPSA133.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.48
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 129315798) is 4-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ccc(Cn2cc(-c3ccnc(-c4ncc(-c5ccccc5)[nH]4)c3)cn2)cc1.
What is the InChIKey of 4-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WGWLCKXEFINZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2.C2HF3O2/c31-25(32)19-8-6-17(7-9-19)15-30-16-21(13-28-30)20-10-11-26-22(12-20)24-27-14-23(29-24)18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-14,16H,15H2,(H,27,29)(H,31,32);(H,6,7).
What are the key properties of 4-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid?
4-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 535.48 g/mol, XLogP of 5.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129315798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).