methyl 5-bromo-1-tritylpyrazolo[5,4-b]pyridine-3-carboxylate

C27H20BrN3O2 — CID 86701062

IUPACmethyl 5-bromo-1-tritylpyrazolo[5,4-b]pyridine-3-carboxylate
SMILESCOC(=O)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(Br)cc12
InChIInChI=1S/C27H20BrN3O2/c1-33-26(32)24-23-17-22(28)18-29-25(23)31(30-24)27(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-18H,1H3
InChIKeyDOVMTXMFSAEYEK-UHFFFAOYSA-N
MW498.38 g/mol
LogP5.82
Rot. Bonds5

About methyl 5-bromo-1-tritylpyrazolo[5,4-b]pyridine-3-carboxylate

methyl 5-bromo-1-tritylpyrazolo[5,4-b]pyridine-3-carboxylate (PubChem CID 86701062) has the molecular formula C27H20BrN3O2 and a molecular weight of 498.38 g/mol. Its IUPAC name is methyl 5-bromo-1-tritylpyrazolo[5,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1-tritylpyrazolo[5,4-b]pyridine-3-carboxylate
PubChem CID86701062
Molecular FormulaC27H20BrN3O2
Molecular Weight498.38 g/mol
Exact Mass497.07
IUPAC Namemethyl 5-bromo-1-tritylpyrazolo[5,4-b]pyridine-3-carboxylate
SMILESCOC(=O)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(Br)cc12
InChIInChI=1S/C27H20BrN3O2/c1-33-26(32)24-23-17-22(28)18-29-25(23)31(30-24)27(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-18H,1H3
InChIKeyDOVMTXMFSAEYEK-UHFFFAOYSA-N
XLogP5.82
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.38
LogP ≤ 55.82
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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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1-tritylpyrazolo[5,4-b]pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-1-tritylpyrazolo[5,4-b]pyridine-3-carboxylate (CID 86701062) is methyl 5-bromo-1-tritylpyrazolo[5,4-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-1-tritylpyrazolo[5,4-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-1-tritylpyrazolo[5,4-b]pyridine-3-carboxylate is COC(=O)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncc(Br)cc12.
What is the InChIKey of methyl 5-bromo-1-tritylpyrazolo[5,4-b]pyridine-3-carboxylate?
The InChIKey is DOVMTXMFSAEYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrN3O2/c1-33-26(32)24-23-17-22(28)18-29-25(23)31(30-24)27(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-18H,1H3.
What are the key properties of methyl 5-bromo-1-tritylpyrazolo[5,4-b]pyridine-3-carboxylate?
methyl 5-bromo-1-tritylpyrazolo[5,4-b]pyridine-3-carboxylate has a molecular weight of 498.38 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1-tritylpyrazolo[5,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 86701062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).