2-bromo-3-(6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile

C16H15BrN4 — CID 141073489

IUPAC2-bromo-3-(6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile
SMILESCCCC1=CC(c2cccc(C#N)c2Br)c2cn[nH]c2N1
InChIInChI=1S/C16H15BrN4/c1-2-4-11-7-13(14-9-19-21-16(14)20-11)12-6-3-5-10(8-18)15(12)17/h3,5-7,9,13H,2,4H2,1H3,(H2,19,20,21)
InChIKeyOATFVQXAHNWTHC-UHFFFAOYSA-N
MW343.23 g/mol
LogP4.29
Rot. Bonds3

About 2-bromo-3-(6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile

2-bromo-3-(6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile (PubChem CID 141073489) has the molecular formula C16H15BrN4 and a molecular weight of 343.23 g/mol. Its IUPAC name is 2-bromo-3-(6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-(6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile
PubChem CID141073489
Molecular FormulaC16H15BrN4
Molecular Weight343.23 g/mol
Exact Mass342.05
IUPAC Name2-bromo-3-(6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile
SMILESCCCC1=CC(c2cccc(C#N)c2Br)c2cn[nH]c2N1
InChIInChI=1S/C16H15BrN4/c1-2-4-11-7-13(14-9-19-21-16(14)20-11)12-6-3-5-10(8-18)15(12)17/h3,5-7,9,13H,2,4H2,1H3,(H2,19,20,21)
InChIKeyOATFVQXAHNWTHC-UHFFFAOYSA-N
XLogP4.29
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile?
The IUPAC name of 2-bromo-3-(6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile (CID 141073489) is 2-bromo-3-(6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile.
What is the SMILES notation for 2-bromo-3-(6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile?
The canonical SMILES for 2-bromo-3-(6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile is CCCC1=CC(c2cccc(C#N)c2Br)c2cn[nH]c2N1.
What is the InChIKey of 2-bromo-3-(6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile?
The InChIKey is OATFVQXAHNWTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4/c1-2-4-11-7-13(14-9-19-21-16(14)20-11)12-6-3-5-10(8-18)15(12)17/h3,5-7,9,13H,2,4H2,1H3,(H2,19,20,21).
What are the key properties of 2-bromo-3-(6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile?
2-bromo-3-(6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile has a molecular weight of 343.23 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile is sourced from PubChem (CID 141073489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).