1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

C36H28N4S — CID 67588145

IUPAC1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Sc3ccccc3)cnc21
InChIInChI=1S/C36H28N4S/c1-39-26-34(33-22-32(24-37-35(33)39)41-31-20-12-5-13-21-31)27-23-38-40(25-27)36(28-14-6-2-7-15-28,29-16-8-3-9-17-29)30-18-10-4-11-19-30/h2-26H,1H3
InChIKeyBAFSKVRKZMXVGA-UHFFFAOYSA-N
MW548.72 g/mol
LogP8.43
Rot. Bonds7

About 1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 67588145) has the molecular formula C36H28N4S and a molecular weight of 548.72 g/mol. Its IUPAC name is 1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
PubChem CID67588145
Molecular FormulaC36H28N4S
Molecular Weight548.72 g/mol
Exact Mass548.20
IUPAC Name1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Sc3ccccc3)cnc21
InChIInChI=1S/C36H28N4S/c1-39-26-34(33-22-32(24-37-35(33)39)41-31-20-12-5-13-21-31)27-23-38-40(25-27)36(28-14-6-2-7-15-28,29-16-8-3-9-17-29)30-18-10-4-11-19-30/h2-26H,1H3
InChIKeyBAFSKVRKZMXVGA-UHFFFAOYSA-N
XLogP8.43
TPSA35.64 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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Related Compounds

4-[4-[(3-Methyl-2-thienyl)-phenyl-methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011486
4-[4-[(3-Methyl-2-thienyl)-(o-tolyl)methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011487
1,3-Diphenyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridine
CID 164626400
3-(1-Benzothiophen-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidine
CID 60182401
3-benzyl-1-methyl-4-[3-methyl-8-(methylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1H-pyrazole
CID 75201755
7-benzyl-8,9-diphenyl-2-(pyridin-3-yl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 1558846
4-Methyl-2-phenyl-5-(3-phenylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3-thiazole
CID 46236834
4-Methyl-2-phenyl-5-(2-phenylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3-thiazole
CID 46236835
7-Cyclohexyl-4-(3,5-dimethylpyrazol-1-yl)-5,6-diphenylpyrrolo[2,3-d]pyrimidine
CID 127047203
4-Methyl-5-(2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl)-2-phenyl-1,3-thiazole
CID 137648042
5-Phenyl-7-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2815965
7-cyclohexyl-6-(4-methylsulfinylphenyl)-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 15958159

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 67588145) is 1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is Cn1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Sc3ccccc3)cnc21.
What is the InChIKey of 1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is BAFSKVRKZMXVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N4S/c1-39-26-34(33-22-32(24-37-35(33)39)41-31-20-12-5-13-21-31)27-23-38-40(25-27)36(28-14-6-2-7-15-28,29-16-8-3-9-17-29)30-18-10-4-11-19-30/h2-26H,1H3.
What are the key properties of 1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]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 1-methyl-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 67588145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).