2-bromo-3-(6-propyl-5-pyridin-2-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile

C21H18BrN5 — CID 90982865

IUPAC2-bromo-3-(6-propyl-5-pyridin-2-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile
SMILESCCCC1=Nc2[nH]ncc2C(c2cccc(C#N)c2Br)C1c1ccccn1
InChIInChI=1S/C21H18BrN5/c1-2-6-17-19(16-9-3-4-10-24-16)18(15-12-25-27-21(15)26-17)14-8-5-7-13(11-23)20(14)22/h3-5,7-10,12,18-19H,2,6H2,1H3,(H,25,27)
InChIKeyXPHHRKJJPMRGNY-UHFFFAOYSA-N
MW420.31 g/mol
LogP5.24
Rot. Bonds4

About 2-bromo-3-(6-propyl-5-pyridin-2-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile

2-bromo-3-(6-propyl-5-pyridin-2-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile (PubChem CID 90982865) has the molecular formula C21H18BrN5 and a molecular weight of 420.31 g/mol. Its IUPAC name is 2-bromo-3-(6-propyl-5-pyridin-2-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-(6-propyl-5-pyridin-2-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile
PubChem CID90982865
Molecular FormulaC21H18BrN5
Molecular Weight420.31 g/mol
Exact Mass419.07
IUPAC Name2-bromo-3-(6-propyl-5-pyridin-2-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile
SMILESCCCC1=Nc2[nH]ncc2C(c2cccc(C#N)c2Br)C1c1ccccn1
InChIInChI=1S/C21H18BrN5/c1-2-6-17-19(16-9-3-4-10-24-16)18(15-12-25-27-21(15)26-17)14-8-5-7-13(11-23)20(14)22/h3-5,7-10,12,18-19H,2,6H2,1H3,(H,25,27)
InChIKeyXPHHRKJJPMRGNY-UHFFFAOYSA-N
XLogP5.24
TPSA77.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.31
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(6-propyl-5-pyridin-2-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile?
The IUPAC name of 2-bromo-3-(6-propyl-5-pyridin-2-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile (CID 90982865) is 2-bromo-3-(6-propyl-5-pyridin-2-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile.
What is the SMILES notation for 2-bromo-3-(6-propyl-5-pyridin-2-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile?
The canonical SMILES for 2-bromo-3-(6-propyl-5-pyridin-2-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile is CCCC1=Nc2[nH]ncc2C(c2cccc(C#N)c2Br)C1c1ccccn1.
What is the InChIKey of 2-bromo-3-(6-propyl-5-pyridin-2-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile?
The InChIKey is XPHHRKJJPMRGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5/c1-2-6-17-19(16-9-3-4-10-24-16)18(15-12-25-27-21(15)26-17)14-8-5-7-13(11-23)20(14)22/h3-5,7-10,12,18-19H,2,6H2,1H3,(H,25,27).
What are the key properties of 2-bromo-3-(6-propyl-5-pyridin-2-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile?
2-bromo-3-(6-propyl-5-pyridin-2-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile has a molecular weight of 420.31 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(6-propyl-5-pyridin-2-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile is sourced from PubChem (CID 90982865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).