4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile

C20H21N7O — CID 91146076

IUPAC4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCCN1CCC(C2=Nc3[nH]ncc3C(c3cccc4nonc34)C2C#N)CC1
InChIInChI=1S/C20H21N7O/c1-2-27-8-6-12(7-9-27)18-14(10-21)17(15-11-22-24-20(15)23-18)13-4-3-5-16-19(13)26-28-25-16/h3-5,11-12,14,17H,2,6-9H2,1H3,(H,22,24)
InChIKeyGYVVFUWEBXXMMU-UHFFFAOYSA-N
MW375.44 g/mol
LogP3.04
Rot. Bonds3

About 4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile

4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 91146076) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is 4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
PubChem CID91146076
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCCN1CCC(C2=Nc3[nH]ncc3C(c3cccc4nonc34)C2C#N)CC1
InChIInChI=1S/C20H21N7O/c1-2-27-8-6-12(7-9-27)18-14(10-21)17(15-11-22-24-20(15)23-18)13-4-3-5-16-19(13)26-28-25-16/h3-5,11-12,14,17H,2,6-9H2,1H3,(H,22,24)
InChIKeyGYVVFUWEBXXMMU-UHFFFAOYSA-N
XLogP3.04
TPSA106.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The IUPAC name of 4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 91146076) is 4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile is CCN1CCC(C2=Nc3[nH]ncc3C(c3cccc4nonc34)C2C#N)CC1.
What is the InChIKey of 4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The InChIKey is GYVVFUWEBXXMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O/c1-2-27-8-6-12(7-9-27)18-14(10-21)17(15-11-22-24-20(15)23-18)13-4-3-5-16-19(13)26-28-25-16/h3-5,11-12,14,17H,2,6-9H2,1H3,(H,22,24).
What are the key properties of 4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 375.44 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1,3-benzoxadiazol-4-yl)-6-(1-ethylpiperidin-4-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 91146076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).