4-(2,1,3-benzoxadiazol-4-yl)-6-(2-oxocyclohexyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile

C19H16N6O2 — CID 135584158

IUPAC4-(2,1,3-benzoxadiazol-4-yl)-6-(2-oxocyclohexyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESN#CC1=C(C2CCCCC2=O)Nc2[nH]ncc2C1c1cccc2nonc12
InChIInChI=1S/C19H16N6O2/c20-8-12-16(11-5-3-6-14-18(11)25-27-24-14)13-9-21-23-19(13)22-17(12)10-4-1-2-7-15(10)26/h3,5-6,9-10,16H,1-2,4,7H2,(H2,21,22,23)
InChIKeyXOKWTSPODASOBP-UHFFFAOYSA-N
MW360.38 g/mol
LogP3.04
Rot. Bonds2

About 4-(2,1,3-benzoxadiazol-4-yl)-6-(2-oxocyclohexyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile

4-(2,1,3-benzoxadiazol-4-yl)-6-(2-oxocyclohexyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 135584158) has the molecular formula C19H16N6O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is 4-(2,1,3-benzoxadiazol-4-yl)-6-(2-oxocyclohexyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(2,1,3-benzoxadiazol-4-yl)-6-(2-oxocyclohexyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
PubChem CID135584158
Molecular FormulaC19H16N6O2
Molecular Weight360.38 g/mol
Exact Mass360.13
IUPAC Name4-(2,1,3-benzoxadiazol-4-yl)-6-(2-oxocyclohexyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESN#CC1=C(C2CCCCC2=O)Nc2[nH]ncc2C1c1cccc2nonc12
InChIInChI=1S/C19H16N6O2/c20-8-12-16(11-5-3-6-14-18(11)25-27-24-14)13-9-21-23-19(13)22-17(12)10-4-1-2-7-15(10)26/h3,5-6,9-10,16H,1-2,4,7H2,(H2,21,22,23)
InChIKeyXOKWTSPODASOBP-UHFFFAOYSA-N
XLogP3.04
TPSA120.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
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-(2-oxocyclohexyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The IUPAC name of 4-(2,1,3-benzoxadiazol-4-yl)-6-(2-oxocyclohexyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 135584158) is 4-(2,1,3-benzoxadiazol-4-yl)-6-(2-oxocyclohexyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-(2,1,3-benzoxadiazol-4-yl)-6-(2-oxocyclohexyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-(2,1,3-benzoxadiazol-4-yl)-6-(2-oxocyclohexyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile is N#CC1=C(C2CCCCC2=O)Nc2[nH]ncc2C1c1cccc2nonc12.
What is the InChIKey of 4-(2,1,3-benzoxadiazol-4-yl)-6-(2-oxocyclohexyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The InChIKey is XOKWTSPODASOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2/c20-8-12-16(11-5-3-6-14-18(11)25-27-24-14)13-9-21-23-19(13)22-17(12)10-4-1-2-7-15(10)26/h3,5-6,9-10,16H,1-2,4,7H2,(H2,21,22,23).
What are the key properties of 4-(2,1,3-benzoxadiazol-4-yl)-6-(2-oxocyclohexyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
4-(2,1,3-benzoxadiazol-4-yl)-6-(2-oxocyclohexyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 360.38 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 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-(2-oxocyclohexyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 135584158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).