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

C21H23N7O — CID 135430640

IUPAC4-(2,1,3-benzoxadiazol-4-yl)-6-[4-(dimethylamino)cyclohexyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCN(C)C1CCC(C2=C(C#N)C(c3cccc4nonc34)c3cn[nH]c3N2)CC1
InChIInChI=1S/C21H23N7O/c1-28(2)13-8-6-12(7-9-13)19-15(10-22)18(16-11-23-25-21(16)24-19)14-4-3-5-17-20(14)27-29-26-17/h3-5,11-13,18H,6-9H2,1-2H3,(H2,23,24,25)
InChIKeyDTLHIRTZKHRJMP-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.40
Rot. Bonds3

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

4-(2,1,3-benzoxadiazol-4-yl)-6-[4-(dimethylamino)cyclohexyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 135430640) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-(2,1,3-benzoxadiazol-4-yl)-6-[4-(dimethylamino)cyclohexyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(2,1,3-benzoxadiazol-4-yl)-6-[4-(dimethylamino)cyclohexyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
PubChem CID135430640
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name4-(2,1,3-benzoxadiazol-4-yl)-6-[4-(dimethylamino)cyclohexyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCN(C)C1CCC(C2=C(C#N)C(c3cccc4nonc34)c3cn[nH]c3N2)CC1
InChIInChI=1S/C21H23N7O/c1-28(2)13-8-6-12(7-9-13)19-15(10-22)18(16-11-23-25-21(16)24-19)14-4-3-5-17-20(14)27-29-26-17/h3-5,11-13,18H,6-9H2,1-2H3,(H2,23,24,25)
InChIKeyDTLHIRTZKHRJMP-UHFFFAOYSA-N
XLogP3.40
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.40
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-[4-(dimethylamino)cyclohexyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The IUPAC name of 4-(2,1,3-benzoxadiazol-4-yl)-6-[4-(dimethylamino)cyclohexyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 135430640) is 4-(2,1,3-benzoxadiazol-4-yl)-6-[4-(dimethylamino)cyclohexyl]-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-[4-(dimethylamino)cyclohexyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-(2,1,3-benzoxadiazol-4-yl)-6-[4-(dimethylamino)cyclohexyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile is CN(C)C1CCC(C2=C(C#N)C(c3cccc4nonc34)c3cn[nH]c3N2)CC1.
What is the InChIKey of 4-(2,1,3-benzoxadiazol-4-yl)-6-[4-(dimethylamino)cyclohexyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The InChIKey is DTLHIRTZKHRJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-28(2)13-8-6-12(7-9-13)19-15(10-22)18(16-11-23-25-21(16)24-19)14-4-3-5-17-20(14)27-29-26-17/h3-5,11-13,18H,6-9H2,1-2H3,(H2,23,24,25).
What are the key properties of 4-(2,1,3-benzoxadiazol-4-yl)-6-[4-(dimethylamino)cyclohexyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
4-(2,1,3-benzoxadiazol-4-yl)-6-[4-(dimethylamino)cyclohexyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 389.46 g/mol, XLogP of 3.40, 3 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-[4-(dimethylamino)cyclohexyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 135430640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).