6-chloro-3-iodo-2H-pyrazolo[4,3-c]pyridine;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine

C31H20Cl2I2N6 — CID 157405576

About 6-chloro-3-iodo-2H-pyrazolo[4,3-c]pyridine;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine

6-chloro-3-iodo-2H-pyrazolo[4,3-c]pyridine;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine (PubChem CID 157405576) has the molecular formula C31H20Cl2I2N6 and a molecular weight of 801.26 g/mol. Its IUPAC name is 6-chloro-3-iodo-2H-pyrazolo[4,3-c]pyridine;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine.

Molecular Properties

• Compound Name: 6-chloro-3-iodo-2H-pyrazolo[4,3-c]pyridine;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine
• PubChem CID: 157405576
• Molecular Formula: C31H20Cl2I2N6
• Molecular Weight: 801.26 g/mol
• Exact Mass: 799.92
• IUPAC Name: 6-chloro-3-iodo-2H-pyrazolo[4,3-c]pyridine;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine
• SMILES: Clc1cc2c(cn1)c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.Clc1cc2n[nH]c(I)c2cn1
• InChI: InChI=1S/C25H17ClIN3.C6H3ClIN3/c26-23-16-22-21(17-28-23)24(27)29-30(22)25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;7-5-1-4-3(2-9-5)6(8)11-10-4/h1-17H;1-2H,(H,10,11)
• InChIKey: BNRGDAUVLANRKL-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.26
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-iodo-2H-pyrazolo[4,3-c]pyridine;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine?

The IUPAC name of 6-chloro-3-iodo-2H-pyrazolo[4,3-c]pyridine;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine (CID 157405576) is 6-chloro-3-iodo-2H-pyrazolo[4,3-c]pyridine;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine.

What is the SMILES notation for 6-chloro-3-iodo-2H-pyrazolo[4,3-c]pyridine;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine?

The canonical SMILES for 6-chloro-3-iodo-2H-pyrazolo[4,3-c]pyridine;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine is Clc1cc2c(cn1)c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.Clc1cc2n[nH]c(I)c2cn1.

What is the InChIKey of 6-chloro-3-iodo-2H-pyrazolo[4,3-c]pyridine;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine?

The InChIKey is BNRGDAUVLANRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClIN3.C6H3ClIN3/c26-23-16-22-21(17-28-23)24(27)29-30(22)25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;7-5-1-4-3(2-9-5)6(8)11-10-4/h1-17H;1-2H,(H,10,11).

What are the key properties of 6-chloro-3-iodo-2H-pyrazolo[4,3-c]pyridine;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine?

6-chloro-3-iodo-2H-pyrazolo[4,3-c]pyridine;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine has a molecular weight of 801.26 g/mol, XLogP of 8.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-iodo-2H-pyrazolo[4,3-c]pyridine;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine is sourced from PubChem (CID 157405576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).