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

C21H13N7O — CID 135584079

IUPAC4-(2,1,3-benzoxadiazol-4-yl)-6-(1H-indol-3-yl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESN#CC1=C(c2c[nH]c3ccccc23)Nc2[nH]ncc2C1c1cccc2nonc12
InChIInChI=1S/C21H13N7O/c22-8-13-18(12-5-3-7-17-20(12)28-29-27-17)15-10-24-26-21(15)25-19(13)14-9-23-16-6-2-1-4-11(14)16/h1-7,9-10,18,23H,(H2,24,25,26)
InChIKeyRDJKRXCAROJQLN-UHFFFAOYSA-N
MW379.38 g/mol
LogP3.92
Rot. Bonds2

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

4-(2,1,3-benzoxadiazol-4-yl)-6-(1H-indol-3-yl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 135584079) has the molecular formula C21H13N7O and a molecular weight of 379.38 g/mol. Its IUPAC name is 4-(2,1,3-benzoxadiazol-4-yl)-6-(1H-indol-3-yl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(2,1,3-benzoxadiazol-4-yl)-6-(1H-indol-3-yl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
PubChem CID135584079
Molecular FormulaC21H13N7O
Molecular Weight379.38 g/mol
Exact Mass379.12
IUPAC Name4-(2,1,3-benzoxadiazol-4-yl)-6-(1H-indol-3-yl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESN#CC1=C(c2c[nH]c3ccccc23)Nc2[nH]ncc2C1c1cccc2nonc12
InChIInChI=1S/C21H13N7O/c22-8-13-18(12-5-3-7-17-20(12)28-29-27-17)15-10-24-26-21(15)25-19(13)14-9-23-16-6-2-1-4-11(14)16/h1-7,9-10,18,23H,(H2,24,25,26)
InChIKeyRDJKRXCAROJQLN-UHFFFAOYSA-N
XLogP3.92
TPSA119.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-(1H-indol-3-yl)-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl]-2,1,3-benzoxadiazole
CID 136653038
4-(2,1-benzoxazol-4-yl)-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135583736
4-(6-tert-butyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole
CID 135617647
4-(2-nitrophenyl)-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135584009
4-(2,1,3-benzothiadiazol-4-yl)-6-piperidin-4-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135583824
6-(2-methoxyphenyl)-4-(2-nitrophenyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135584167
2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]cyclohexan-1-one
CID 135617506
4-(2-bromophenyl)-6-ethyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135583990
4-(2-bromo-3-cyanophenyl)-6-(1,2,3,4-tetrahydropyridin-5-yl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135583853
4-(2-bromo-3-cyanophenyl)-6-(1,2,3,6-tetrahydropyridin-5-yl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135583996
7-(1H-indol-3-yl)-1,3-dimethyl-2,4-dioxo-5-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 102451696
7-(1H-indol-3-yl)-1,3-dimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 102451698

Frequently Asked Questions

What is the IUPAC name of 4-(2,1,3-benzoxadiazol-4-yl)-6-(1H-indol-3-yl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The IUPAC name of 4-(2,1,3-benzoxadiazol-4-yl)-6-(1H-indol-3-yl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 135584079) is 4-(2,1,3-benzoxadiazol-4-yl)-6-(1H-indol-3-yl)-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-(1H-indol-3-yl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-(2,1,3-benzoxadiazol-4-yl)-6-(1H-indol-3-yl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile is N#CC1=C(c2c[nH]c3ccccc23)Nc2[nH]ncc2C1c1cccc2nonc12.
What is the InChIKey of 4-(2,1,3-benzoxadiazol-4-yl)-6-(1H-indol-3-yl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The InChIKey is RDJKRXCAROJQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N7O/c22-8-13-18(12-5-3-7-17-20(12)28-29-27-17)15-10-24-26-21(15)25-19(13)14-9-23-16-6-2-1-4-11(14)16/h1-7,9-10,18,23H,(H2,24,25,26).
What are the key properties of 4-(2,1,3-benzoxadiazol-4-yl)-6-(1H-indol-3-yl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
4-(2,1,3-benzoxadiazol-4-yl)-6-(1H-indol-3-yl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 379.38 g/mol, XLogP of 3.92, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1,3-benzoxadiazol-4-yl)-6-(1H-indol-3-yl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 135584079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).