4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoic acid

C41H29N5O2 — CID 22031009

IUPAC4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncc(-c4ccccn4)n3c2)cc1
InChIInChI=1S/C41H29N5O2/c47-40(48)30-21-19-29(20-22-30)39-35(31-23-24-38-43-26-37(45(38)27-31)36-18-10-11-25-42-36)28-46(44-39)41(32-12-4-1-5-13-32,33-14-6-2-7-15-33)34-16-8-3-9-17-34/h1-28H,(H,47,48)
InChIKeyZJFJUIWQXQMHFR-UHFFFAOYSA-N
MW623.72 g/mol
LogP8.47
Rot. Bonds8

About 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoic acid

4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoic acid (PubChem CID 22031009) has the molecular formula C41H29N5O2 and a molecular weight of 623.72 g/mol. Its IUPAC name is 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoic acid
PubChem CID22031009
Molecular FormulaC41H29N5O2
Molecular Weight623.72 g/mol
Exact Mass623.23
IUPAC Name4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncc(-c4ccccn4)n3c2)cc1
InChIInChI=1S/C41H29N5O2/c47-40(48)30-21-19-29(20-22-30)39-35(31-23-24-38-43-26-37(45(38)27-31)36-18-10-11-25-42-36)28-46(44-39)41(32-12-4-1-5-13-32,33-14-6-2-7-15-33)34-16-8-3-9-17-34/h1-28H,(H,47,48)
InChIKeyZJFJUIWQXQMHFR-UHFFFAOYSA-N
XLogP8.47
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.72
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoic acid (CID 22031009) is 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncc(-c4ccccn4)n3c2)cc1.
What is the InChIKey of 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoic acid?
The InChIKey is ZJFJUIWQXQMHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N5O2/c47-40(48)30-21-19-29(20-22-30)39-35(31-23-24-38-43-26-37(45(38)27-31)36-18-10-11-25-42-36)28-46(44-39)41(32-12-4-1-5-13-32,33-14-6-2-7-15-33)34-16-8-3-9-17-34/h1-28H,(H,47,48).
What are the key properties of 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoic acid?
4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoic acid has a molecular weight of 623.72 g/mol, XLogP of 8.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoic acid is sourced from PubChem (CID 22031009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).