methyl 1-benzyl-6-(3-bromophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate

C22H18BrN3O2 — CID 19497952

IUPACmethyl 1-benzyl-6-(3-bromophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(Br)c2)nc2c1c(C)nn2Cc1ccccc1
InChIInChI=1S/C22H18BrN3O2/c1-14-20-18(22(27)28-2)12-19(16-9-6-10-17(23)11-16)24-21(20)26(25-14)13-15-7-4-3-5-8-15/h3-12H,13H2,1-2H3
InChIKeyZSXQNKBFJBQKQB-UHFFFAOYSA-N
MW436.31 g/mol
LogP5.00
Rot. Bonds4

About methyl 1-benzyl-6-(3-bromophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate

methyl 1-benzyl-6-(3-bromophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 19497952) has the molecular formula C22H18BrN3O2 and a molecular weight of 436.31 g/mol. Its IUPAC name is methyl 1-benzyl-6-(3-bromophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-6-(3-bromophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID19497952
Molecular FormulaC22H18BrN3O2
Molecular Weight436.31 g/mol
Exact Mass435.06
IUPAC Namemethyl 1-benzyl-6-(3-bromophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(Br)c2)nc2c1c(C)nn2Cc1ccccc1
InChIInChI=1S/C22H18BrN3O2/c1-14-20-18(22(27)28-2)12-19(16-9-6-10-17(23)11-16)24-21(20)26(25-14)13-15-7-4-3-5-8-15/h3-12H,13H2,1-2H3
InChIKeyZSXQNKBFJBQKQB-UHFFFAOYSA-N
XLogP5.00
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.31
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-6-(3-bromophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of methyl 1-benzyl-6-(3-bromophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 19497952) is methyl 1-benzyl-6-(3-bromophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-benzyl-6-(3-bromophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for methyl 1-benzyl-6-(3-bromophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate is COC(=O)c1cc(-c2cccc(Br)c2)nc2c1c(C)nn2Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-6-(3-bromophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is ZSXQNKBFJBQKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O2/c1-14-20-18(22(27)28-2)12-19(16-9-6-10-17(23)11-16)24-21(20)26(25-14)13-15-7-4-3-5-8-15/h3-12H,13H2,1-2H3.
What are the key properties of methyl 1-benzyl-6-(3-bromophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate?
methyl 1-benzyl-6-(3-bromophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 436.31 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-6-(3-bromophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 19497952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).