3-(1-benzylpyrazol-4-yl)-5-bromo-2H-pyrazolo[3,4-b]pyridine

C16H12BrN5 — CID 164623335

IUPAC3-(1-benzylpyrazol-4-yl)-5-bromo-2H-pyrazolo[3,4-b]pyridine
SMILESBrc1cnc2n[nH]c(-c3cnn(Cc4ccccc4)c3)c2c1
InChIInChI=1S/C16H12BrN5/c17-13-6-14-15(20-21-16(14)18-8-13)12-7-19-22(10-12)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,18,20,21)
InChIKeyPHYRDDOKDBEIFW-UHFFFAOYSA-N
MW354.21 g/mol
LogP3.63
Rot. Bonds3

About 3-(1-benzylpyrazol-4-yl)-5-bromo-2H-pyrazolo[3,4-b]pyridine

3-(1-benzylpyrazol-4-yl)-5-bromo-2H-pyrazolo[3,4-b]pyridine (PubChem CID 164623335) has the molecular formula C16H12BrN5 and a molecular weight of 354.21 g/mol. Its IUPAC name is 3-(1-benzylpyrazol-4-yl)-5-bromo-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-(1-benzylpyrazol-4-yl)-5-bromo-2H-pyrazolo[3,4-b]pyridine
PubChem CID164623335
Molecular FormulaC16H12BrN5
Molecular Weight354.21 g/mol
Exact Mass353.03
IUPAC Name3-(1-benzylpyrazol-4-yl)-5-bromo-2H-pyrazolo[3,4-b]pyridine
SMILESBrc1cnc2n[nH]c(-c3cnn(Cc4ccccc4)c3)c2c1
InChIInChI=1S/C16H12BrN5/c17-13-6-14-15(20-21-16(14)18-8-13)12-7-19-22(10-12)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,18,20,21)
InChIKeyPHYRDDOKDBEIFW-UHFFFAOYSA-N
XLogP3.63
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpyrazol-4-yl)-5-bromo-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-(1-benzylpyrazol-4-yl)-5-bromo-2H-pyrazolo[3,4-b]pyridine (CID 164623335) is 3-(1-benzylpyrazol-4-yl)-5-bromo-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-(1-benzylpyrazol-4-yl)-5-bromo-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-(1-benzylpyrazol-4-yl)-5-bromo-2H-pyrazolo[3,4-b]pyridine is Brc1cnc2n[nH]c(-c3cnn(Cc4ccccc4)c3)c2c1.
What is the InChIKey of 3-(1-benzylpyrazol-4-yl)-5-bromo-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is PHYRDDOKDBEIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5/c17-13-6-14-15(20-21-16(14)18-8-13)12-7-19-22(10-12)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,18,20,21).
What are the key properties of 3-(1-benzylpyrazol-4-yl)-5-bromo-2H-pyrazolo[3,4-b]pyridine?
3-(1-benzylpyrazol-4-yl)-5-bromo-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 354.21 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpyrazol-4-yl)-5-bromo-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 164623335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).