6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine

C36H28N4S — CID 22031951

IUPAC6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine
SMILESCSc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3nccn3c2)cc1
InChIInChI=1S/C36H28N4S/c1-41-32-20-17-27(18-21-32)35-33(28-19-22-34-37-23-24-39(34)25-28)26-40(38-35)36(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-26H,1H3
InChIKeyCPYXOAXROYWFLF-UHFFFAOYSA-N
MW548.72 g/mol
LogP8.43
Rot. Bonds7

About 6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine

6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine (PubChem CID 22031951) has the molecular formula C36H28N4S and a molecular weight of 548.72 g/mol. Its IUPAC name is 6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine
PubChem CID22031951
Molecular FormulaC36H28N4S
Molecular Weight548.72 g/mol
Exact Mass548.20
IUPAC Name6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine
SMILESCSc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3nccn3c2)cc1
InChIInChI=1S/C36H28N4S/c1-41-32-20-17-27(18-21-32)35-33(28-19-22-34-37-23-24-39(34)25-28)26-40(38-35)36(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-26H,1H3
InChIKeyCPYXOAXROYWFLF-UHFFFAOYSA-N
XLogP8.43
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 58.43
H-Bond Donors ≤ 50
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 6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine?
The IUPAC name of 6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine (CID 22031951) is 6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine.
What is the SMILES notation for 6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine?
The canonical SMILES for 6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine is CSc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3nccn3c2)cc1.
What is the InChIKey of 6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine?
The InChIKey is CPYXOAXROYWFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N4S/c1-41-32-20-17-27(18-21-32)35-33(28-19-22-34-37-23-24-39(34)25-28)26-40(38-35)36(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-26H,1H3.
What are the key properties of 6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine?
6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine has a molecular weight of 548.72 g/mol, XLogP of 8.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 22031951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).