2-[1-(hydroxymethyl)-5-(4-imidazol-1-ylphenyl)pyrazol-3-yl]benzoic acid

C20H16N4O3 — CID 134462794

IUPAC2-[1-(hydroxymethyl)-5-(4-imidazol-1-ylphenyl)pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1cc(-c2ccc(-n3ccnc3)cc2)n(CO)n1
InChIInChI=1S/C20H16N4O3/c25-13-24-19(14-5-7-15(8-6-14)23-10-9-21-12-23)11-18(22-24)16-3-1-2-4-17(16)20(26)27/h1-12,25H,13H2,(H,26,27)
InChIKeyQCNDYVUXJGFRED-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.05
Rot. Bonds5

About 2-[1-(hydroxymethyl)-5-(4-imidazol-1-ylphenyl)pyrazol-3-yl]benzoic acid

2-[1-(hydroxymethyl)-5-(4-imidazol-1-ylphenyl)pyrazol-3-yl]benzoic acid (PubChem CID 134462794) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-[1-(hydroxymethyl)-5-(4-imidazol-1-ylphenyl)pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-(hydroxymethyl)-5-(4-imidazol-1-ylphenyl)pyrazol-3-yl]benzoic acid
PubChem CID134462794
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name2-[1-(hydroxymethyl)-5-(4-imidazol-1-ylphenyl)pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1cc(-c2ccc(-n3ccnc3)cc2)n(CO)n1
InChIInChI=1S/C20H16N4O3/c25-13-24-19(14-5-7-15(8-6-14)23-10-9-21-12-23)11-18(22-24)16-3-1-2-4-17(16)20(26)27/h1-12,25H,13H2,(H,26,27)
InChIKeyQCNDYVUXJGFRED-UHFFFAOYSA-N
XLogP3.05
TPSA93.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(hydroxymethyl)-5-(4-imidazol-1-ylphenyl)pyrazol-3-yl]benzoic acid?
The IUPAC name of 2-[1-(hydroxymethyl)-5-(4-imidazol-1-ylphenyl)pyrazol-3-yl]benzoic acid (CID 134462794) is 2-[1-(hydroxymethyl)-5-(4-imidazol-1-ylphenyl)pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 2-[1-(hydroxymethyl)-5-(4-imidazol-1-ylphenyl)pyrazol-3-yl]benzoic acid?
The canonical SMILES for 2-[1-(hydroxymethyl)-5-(4-imidazol-1-ylphenyl)pyrazol-3-yl]benzoic acid is O=C(O)c1ccccc1-c1cc(-c2ccc(-n3ccnc3)cc2)n(CO)n1.
What is the InChIKey of 2-[1-(hydroxymethyl)-5-(4-imidazol-1-ylphenyl)pyrazol-3-yl]benzoic acid?
The InChIKey is QCNDYVUXJGFRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c25-13-24-19(14-5-7-15(8-6-14)23-10-9-21-12-23)11-18(22-24)16-3-1-2-4-17(16)20(26)27/h1-12,25H,13H2,(H,26,27).
What are the key properties of 2-[1-(hydroxymethyl)-5-(4-imidazol-1-ylphenyl)pyrazol-3-yl]benzoic acid?
2-[1-(hydroxymethyl)-5-(4-imidazol-1-ylphenyl)pyrazol-3-yl]benzoic acid has a molecular weight of 360.37 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(hydroxymethyl)-5-(4-imidazol-1-ylphenyl)pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 134462794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).