6-chloro-3-iodo-4-methyl-1-tritylpyrazolo[4,3-c]pyridine

C52H38Cl2I2N6 — CID 161431757

IUPAC6-chloro-3-iodo-4-methyl-1-tritylpyrazolo[4,3-c]pyridine
SMILESCc1nc(Cl)cc2c1c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.Cc1nc(Cl)cc2c1c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/2C26H19ClIN3/c2*1-18-24-22(17-23(27)29-18)31(30-25(24)28)26(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2*2-17H,1H3
InChIKeyVYCJUIHGXJOMMD-UHFFFAOYSA-N
MW1071.63 g/mol
LogP13.68
Rot. Bonds8

About 6-chloro-3-iodo-4-methyl-1-tritylpyrazolo[4,3-c]pyridine

6-chloro-3-iodo-4-methyl-1-tritylpyrazolo[4,3-c]pyridine (PubChem CID 161431757) has the molecular formula C52H38Cl2I2N6 and a molecular weight of 1071.63 g/mol. Its IUPAC name is 6-chloro-3-iodo-4-methyl-1-tritylpyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name6-chloro-3-iodo-4-methyl-1-tritylpyrazolo[4,3-c]pyridine
PubChem CID161431757
Molecular FormulaC52H38Cl2I2N6
Molecular Weight1071.63 g/mol
Exact Mass1070.06
IUPAC Name6-chloro-3-iodo-4-methyl-1-tritylpyrazolo[4,3-c]pyridine
SMILESCc1nc(Cl)cc2c1c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.Cc1nc(Cl)cc2c1c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/2C26H19ClIN3/c2*1-18-24-22(17-23(27)29-18)31(30-25(24)28)26(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2*2-17H,1H3
InChIKeyVYCJUIHGXJOMMD-UHFFFAOYSA-N
XLogP13.68
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.63
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-iodo-4-methyl-1-tritylpyrazolo[4,3-c]pyridine?
The IUPAC name of 6-chloro-3-iodo-4-methyl-1-tritylpyrazolo[4,3-c]pyridine (CID 161431757) is 6-chloro-3-iodo-4-methyl-1-tritylpyrazolo[4,3-c]pyridine.
What is the SMILES notation for 6-chloro-3-iodo-4-methyl-1-tritylpyrazolo[4,3-c]pyridine?
The canonical SMILES for 6-chloro-3-iodo-4-methyl-1-tritylpyrazolo[4,3-c]pyridine is Cc1nc(Cl)cc2c1c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.Cc1nc(Cl)cc2c1c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-chloro-3-iodo-4-methyl-1-tritylpyrazolo[4,3-c]pyridine?
The InChIKey is VYCJUIHGXJOMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H19ClIN3/c2*1-18-24-22(17-23(27)29-18)31(30-25(24)28)26(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2*2-17H,1H3.
What are the key properties of 6-chloro-3-iodo-4-methyl-1-tritylpyrazolo[4,3-c]pyridine?
6-chloro-3-iodo-4-methyl-1-tritylpyrazolo[4,3-c]pyridine has a molecular weight of 1071.63 g/mol, XLogP of 13.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-iodo-4-methyl-1-tritylpyrazolo[4,3-c]pyridine is sourced from PubChem (CID 161431757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).