6-(3-bromophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid

C20H16BrN5O2 — CID 2123111

IUPAC6-(3-bromophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESCc1cc(C)nc(-n2nc(C)c3c(C(=O)O)cc(-c4cccc(Br)c4)nc32)n1
InChIInChI=1S/C20H16BrN5O2/c1-10-7-11(2)23-20(22-10)26-18-17(12(3)25-26)15(19(27)28)9-16(24-18)13-5-4-6-14(21)8-13/h4-9H,1-3H3,(H,27,28)
InChIKeyUFNRRXFRWZWBFG-UHFFFAOYSA-N
MW438.29 g/mol
LogP4.26
Rot. Bonds3

About 6-(3-bromophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid

6-(3-bromophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid (PubChem CID 2123111) has the molecular formula C20H16BrN5O2 and a molecular weight of 438.29 g/mol. Its IUPAC name is 6-(3-bromophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name6-(3-bromophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
PubChem CID2123111
Molecular FormulaC20H16BrN5O2
Molecular Weight438.29 g/mol
Exact Mass437.05
IUPAC Name6-(3-bromophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESCc1cc(C)nc(-n2nc(C)c3c(C(=O)O)cc(-c4cccc(Br)c4)nc32)n1
InChIInChI=1S/C20H16BrN5O2/c1-10-7-11(2)23-20(22-10)26-18-17(12(3)25-26)15(19(27)28)9-16(24-18)13-5-4-6-14(21)8-13/h4-9H,1-3H3,(H,27,28)
InChIKeyUFNRRXFRWZWBFG-UHFFFAOYSA-N
XLogP4.26
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.29
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 6-(3-bromophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid (CID 2123111) is 6-(3-bromophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 6-(3-bromophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 6-(3-bromophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid is Cc1cc(C)nc(-n2nc(C)c3c(C(=O)O)cc(-c4cccc(Br)c4)nc32)n1.
What is the InChIKey of 6-(3-bromophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
The InChIKey is UFNRRXFRWZWBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O2/c1-10-7-11(2)23-20(22-10)26-18-17(12(3)25-26)15(19(27)28)9-16(24-18)13-5-4-6-14(21)8-13/h4-9H,1-3H3,(H,27,28).
What are the key properties of 6-(3-bromophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
6-(3-bromophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid has a molecular weight of 438.29 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 2123111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).