4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]benzoic acid

C39H28N4O2 — CID 11599583

IUPAC4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)nc3-c3ccccn3)ccn2)cc1
InChIInChI=1S/C39H28N4O2/c44-38(45)29-21-19-28(20-22-29)36-26-30(23-25-41-36)34-27-43(42-37(34)35-18-10-11-24-40-35)39(31-12-4-1-5-13-31,32-14-6-2-7-15-32)33-16-8-3-9-17-33/h1-27H,(H,44,45)
InChIKeyYDGLZJRYPWVPEH-UHFFFAOYSA-N
MW584.68 g/mol
LogP8.21
Rot. Bonds8

About 4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]benzoic acid

4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]benzoic acid (PubChem CID 11599583) has the molecular formula C39H28N4O2 and a molecular weight of 584.68 g/mol. Its IUPAC name is 4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]benzoic acid
PubChem CID11599583
Molecular FormulaC39H28N4O2
Molecular Weight584.68 g/mol
Exact Mass584.22
IUPAC Name4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)nc3-c3ccccn3)ccn2)cc1
InChIInChI=1S/C39H28N4O2/c44-38(45)29-21-19-28(20-22-29)36-26-30(23-25-41-36)34-27-43(42-37(34)35-18-10-11-24-40-35)39(31-12-4-1-5-13-31,32-14-6-2-7-15-32)33-16-8-3-9-17-33/h1-27H,(H,44,45)
InChIKeyYDGLZJRYPWVPEH-UHFFFAOYSA-N
XLogP8.21
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]benzoic acid (CID 11599583) is 4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]benzoic acid is O=C(O)c1ccc(-c2cc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)nc3-c3ccccn3)ccn2)cc1.
What is the InChIKey of 4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]benzoic acid?
The InChIKey is YDGLZJRYPWVPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N4O2/c44-38(45)29-21-19-28(20-22-29)36-26-30(23-25-41-36)34-27-43(42-37(34)35-18-10-11-24-40-35)39(31-12-4-1-5-13-31,32-14-6-2-7-15-32)33-16-8-3-9-17-33/h1-27H,(H,44,45).
What are the key properties of 4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]benzoic acid?
4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]benzoic acid has a molecular weight of 584.68 g/mol, XLogP of 8.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)-2-pyridinyl]benzoic acid is sourced from PubChem (CID 11599583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).