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

C29H21BrN4S — CID 70930308

IUPAC5-bromo-1-sulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESSn1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Br)cnc21
InChIInChI=1S/C29H21BrN4S/c30-25-16-26-27(20-33(35)28(26)31-18-25)21-17-32-34(19-21)29(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-20,35H
InChIKeyLFEBMGFDJTWVFI-UHFFFAOYSA-N
MW537.49 g/mol
LogP7.20
Rot. Bonds5

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

5-bromo-1-sulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 70930308) has the molecular formula C29H21BrN4S and a molecular weight of 537.49 g/mol. Its IUPAC name is 5-bromo-1-sulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-1-sulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
PubChem CID70930308
Molecular FormulaC29H21BrN4S
Molecular Weight537.49 g/mol
Exact Mass536.07
IUPAC Name5-bromo-1-sulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESSn1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Br)cnc21
InChIInChI=1S/C29H21BrN4S/c30-25-16-26-27(20-33(35)28(26)31-18-25)21-17-32-34(19-21)29(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-20,35H
InChIKeyLFEBMGFDJTWVFI-UHFFFAOYSA-N
XLogP7.20
TPSA35.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.49
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-sulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-1-sulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 70930308) is 5-bromo-1-sulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-1-sulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-1-sulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is Sn1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Br)cnc21.
What is the InChIKey of 5-bromo-1-sulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is LFEBMGFDJTWVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrN4S/c30-25-16-26-27(20-33(35)28(26)31-18-25)21-17-32-34(19-21)29(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-20,35H.
What are the key properties of 5-bromo-1-sulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
5-bromo-1-sulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 537.49 g/mol, XLogP of 7.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-sulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 70930308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).