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

C19H19N7O3S — CID 90685092

IUPAC4-(2,1,3-benzoxadiazol-4-yl)-6-(1-methylsulfonylpiperidin-2-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCS(=O)(=O)N1CCCCC1C1=Nc2[nH]ncc2C(c2cccc3nonc23)C1C#N
InChIInChI=1S/C19H19N7O3S/c1-30(27,28)26-8-3-2-7-15(26)18-12(9-20)16(13-10-21-23-19(13)22-18)11-5-4-6-14-17(11)25-29-24-14/h4-6,10,12,15-16H,2-3,7-8H2,1H3,(H,21,23)
InChIKeyPBJXDILQVOFGHM-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.12
Rot. Bonds3

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

4-(2,1,3-benzoxadiazol-4-yl)-6-(1-methylsulfonylpiperidin-2-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 90685092) has the molecular formula C19H19N7O3S and a molecular weight of 425.47 g/mol. Its IUPAC name is 4-(2,1,3-benzoxadiazol-4-yl)-6-(1-methylsulfonylpiperidin-2-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(2,1,3-benzoxadiazol-4-yl)-6-(1-methylsulfonylpiperidin-2-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
PubChem CID90685092
Molecular FormulaC19H19N7O3S
Molecular Weight425.47 g/mol
Exact Mass425.13
IUPAC Name4-(2,1,3-benzoxadiazol-4-yl)-6-(1-methylsulfonylpiperidin-2-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCS(=O)(=O)N1CCCCC1C1=Nc2[nH]ncc2C(c2cccc3nonc23)C1C#N
InChIInChI=1S/C19H19N7O3S/c1-30(27,28)26-8-3-2-7-15(26)18-12(9-20)16(13-10-21-23-19(13)22-18)11-5-4-6-14-17(11)25-29-24-14/h4-6,10,12,15-16H,2-3,7-8H2,1H3,(H,21,23)
InChIKeyPBJXDILQVOFGHM-UHFFFAOYSA-N
XLogP2.12
TPSA141.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2,1,3-benzoxadiazol-4-yl)-6-(1-methylsulfonylpiperidin-2-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-methylsulfonylpiperidin-2-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 90685092) is 4-(2,1,3-benzoxadiazol-4-yl)-6-(1-methylsulfonylpiperidin-2-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-methylsulfonylpiperidin-2-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-methylsulfonylpiperidin-2-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile is CS(=O)(=O)N1CCCCC1C1=Nc2[nH]ncc2C(c2cccc3nonc23)C1C#N.
What is the InChIKey of 4-(2,1,3-benzoxadiazol-4-yl)-6-(1-methylsulfonylpiperidin-2-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The InChIKey is PBJXDILQVOFGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O3S/c1-30(27,28)26-8-3-2-7-15(26)18-12(9-20)16(13-10-21-23-19(13)22-18)11-5-4-6-14-17(11)25-29-24-14/h4-6,10,12,15-16H,2-3,7-8H2,1H3,(H,21,23).
What are the key properties of 4-(2,1,3-benzoxadiazol-4-yl)-6-(1-methylsulfonylpiperidin-2-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
4-(2,1,3-benzoxadiazol-4-yl)-6-(1-methylsulfonylpiperidin-2-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 425.47 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1,3-benzoxadiazol-4-yl)-6-(1-methylsulfonylpiperidin-2-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 90685092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).