4-(2-bromo-3-cyanophenyl)-6-ethyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile

C16H12BrN5 — CID 91521282

IUPAC4-(2-bromo-3-cyanophenyl)-6-ethyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCCC1=Nc2[nH]ncc2C(c2cccc(C#N)c2Br)C1C#N
InChIInChI=1S/C16H12BrN5/c1-2-13-11(7-19)14(12-8-20-22-16(12)21-13)10-5-3-4-9(6-18)15(10)17/h3-5,8,11,14H,2H2,1H3,(H,20,22)
InChIKeyZMTQBYXGBGJILB-UHFFFAOYSA-N
MW354.21 g/mol
LogP3.81
Rot. Bonds2

About 4-(2-bromo-3-cyanophenyl)-6-ethyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile

4-(2-bromo-3-cyanophenyl)-6-ethyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 91521282) has the molecular formula C16H12BrN5 and a molecular weight of 354.21 g/mol. Its IUPAC name is 4-(2-bromo-3-cyanophenyl)-6-ethyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(2-bromo-3-cyanophenyl)-6-ethyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
PubChem CID91521282
Molecular FormulaC16H12BrN5
Molecular Weight354.21 g/mol
Exact Mass353.03
IUPAC Name4-(2-bromo-3-cyanophenyl)-6-ethyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCCC1=Nc2[nH]ncc2C(c2cccc(C#N)c2Br)C1C#N
InChIInChI=1S/C16H12BrN5/c1-2-13-11(7-19)14(12-8-20-22-16(12)21-13)10-5-3-4-9(6-18)15(10)17/h3-5,8,11,14H,2H2,1H3,(H,20,22)
InChIKeyZMTQBYXGBGJILB-UHFFFAOYSA-N
XLogP3.81
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-3-cyanophenyl)-6-ethyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The IUPAC name of 4-(2-bromo-3-cyanophenyl)-6-ethyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 91521282) is 4-(2-bromo-3-cyanophenyl)-6-ethyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-(2-bromo-3-cyanophenyl)-6-ethyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-(2-bromo-3-cyanophenyl)-6-ethyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile is CCC1=Nc2[nH]ncc2C(c2cccc(C#N)c2Br)C1C#N.
What is the InChIKey of 4-(2-bromo-3-cyanophenyl)-6-ethyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The InChIKey is ZMTQBYXGBGJILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5/c1-2-13-11(7-19)14(12-8-20-22-16(12)21-13)10-5-3-4-9(6-18)15(10)17/h3-5,8,11,14H,2H2,1H3,(H,20,22).
What are the key properties of 4-(2-bromo-3-cyanophenyl)-6-ethyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
4-(2-bromo-3-cyanophenyl)-6-ethyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 354.21 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-3-cyanophenyl)-6-ethyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 91521282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).