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

C36H27IN4S — CID 22031268

IUPAC3-iodo-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine
SMILESCSc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncc(I)n3c2)cc1
InChIInChI=1S/C36H27IN4S/c1-42-31-20-17-26(18-21-31)35-32(27-19-22-34-38-23-33(37)40(34)24-27)25-41(39-35)36(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-25H,1H3
InChIKeySBXFLCZXYIORQQ-UHFFFAOYSA-N
MW674.61 g/mol
LogP9.03
Rot. Bonds7

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

3-iodo-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine (PubChem CID 22031268) has the molecular formula C36H27IN4S and a molecular weight of 674.61 g/mol. Its IUPAC name is 3-iodo-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name3-iodo-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine
PubChem CID22031268
Molecular FormulaC36H27IN4S
Molecular Weight674.61 g/mol
Exact Mass674.10
IUPAC Name3-iodo-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine
SMILESCSc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncc(I)n3c2)cc1
InChIInChI=1S/C36H27IN4S/c1-42-31-20-17-26(18-21-31)35-32(27-19-22-34-38-23-33(37)40(34)24-27)25-41(39-35)36(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-25H,1H3
InChIKeySBXFLCZXYIORQQ-UHFFFAOYSA-N
XLogP9.03
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.61
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine
CID 22031951
4-(4-fluorophenyl)-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]quinazoline
CID 22031504
2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-methylsulfanyl-1,3-thiazole
CID 22031973
6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-(5-pyridin-2-ylthiophen-2-yl)imidazo[1,2-a]pyridine
CID 22030975
6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluorophenyl)pyrazol-4-yl]-3-iodoimidazo[1,2-a]pyridine
CID 68811853
4-[6-[3-(4-cyanophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide
CID 22031619
3-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-[(1R)-2-phenylcyclopropyl]-1,2,4-oxadiazole
CID 58665942
N-(3-aminopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide
CID 23537741
2-cyclopropyl-5-[6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3,4-oxadiazole
CID 23537672
2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfanyl-1,3-thiazole
CID 23537594
6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-1-pyridin-2-ylbenzimidazole
CID 22032169
2-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole
CID 23537623

Frequently Asked Questions

What is the IUPAC name of 3-iodo-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine?
The IUPAC name of 3-iodo-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine (CID 22031268) is 3-iodo-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine.
What is the SMILES notation for 3-iodo-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine?
The canonical SMILES for 3-iodo-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine is CSc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncc(I)n3c2)cc1.
What is the InChIKey of 3-iodo-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine?
The InChIKey is SBXFLCZXYIORQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27IN4S/c1-42-31-20-17-26(18-21-31)35-32(27-19-22-34-38-23-33(37)40(34)24-27)25-41(39-35)36(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-25H,1H3.
What are the key properties of 3-iodo-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine?
3-iodo-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine has a molecular weight of 674.61 g/mol, XLogP of 9.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 22031268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).