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

C17H19N7 — CID 142860089

IUPAC4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-6-[2-(dimethylamino)ethyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILES[H]/N=C1/C(C2C(C#N)=C(CCN(C)C)Nc3[nH]ncc32)=CC=C/C1=N\[H]
InChIInChI=1S/C17H19N7/c1-24(2)7-6-14-11(8-18)15(12-9-21-23-17(12)22-14)10-4-3-5-13(19)16(10)20/h3-5,9,15,19-20H,6-7H2,1-2H3,(H2,21,22,23)/b19-13+,20-16-
InChIKeyCUBYKZHSVNNJFT-QBAIPTAWSA-N
MW321.39 g/mol
LogP2.18
Rot. Bonds4

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

4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-6-[2-(dimethylamino)ethyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 142860089) has the molecular formula C17H19N7 and a molecular weight of 321.39 g/mol. Its IUPAC name is 4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-6-[2-(dimethylamino)ethyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-6-[2-(dimethylamino)ethyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
PubChem CID142860089
Molecular FormulaC17H19N7
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Name4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-6-[2-(dimethylamino)ethyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILES[H]/N=C1/C(C2C(C#N)=C(CCN(C)C)Nc3[nH]ncc32)=CC=C/C1=N\[H]
InChIInChI=1S/C17H19N7/c1-24(2)7-6-14-11(8-18)15(12-9-21-23-17(12)22-14)10-4-3-5-13(19)16(10)20/h3-5,9,15,19-20H,6-7H2,1-2H3,(H2,21,22,23)/b19-13+,20-16-
InChIKeyCUBYKZHSVNNJFT-QBAIPTAWSA-N
XLogP2.18
TPSA115.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[(2,6-dimethylcyclohex-2-en-1-yl)methylamino]-1H-pyrazole-4-carbonitrile
CID 128434276
4-(2-fluorophenyl)-6-(1-methylpiperidin-4-yl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135583789
4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 135617513
N-(1h-pyrazol-5-yl)-hexahydroquinoline-3-carbonitrile
CID 135393618
4-(2-cyanophenyl)-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135583845
6-(1-methylpiperidin-4-yl)-4-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135583858
4-(2-methylphenyl)-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135583928
5-Cyano-4,7-dihydro-4-phenyl-6-(piperidin-4-yl)-2H-pyrazolo[3,4-b]pyridine
CID 135583946
4-(2-cyanophenyl)-6-(1-methylpiperidin-4-yl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135584070
2-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile
CID 135617504
4-(6-bromocyclohexa-1,3-dien-1-yl)-6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 135617510
4-(6-chlorocyclohexa-1,3-dien-1-yl)-5-isocyano-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 135617511

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-6-[2-(dimethylamino)ethyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The IUPAC name of 4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-6-[2-(dimethylamino)ethyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 142860089) is 4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-6-[2-(dimethylamino)ethyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-6-[2-(dimethylamino)ethyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-6-[2-(dimethylamino)ethyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile is [H]/N=C1/C(C2C(C#N)=C(CCN(C)C)Nc3[nH]ncc32)=CC=C/C1=N\[H].
What is the InChIKey of 4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-6-[2-(dimethylamino)ethyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The InChIKey is CUBYKZHSVNNJFT-QBAIPTAWSA-N. The full InChI is InChI=1S/C17H19N7/c1-24(2)7-6-14-11(8-18)15(12-9-21-23-17(12)22-14)10-4-3-5-13(19)16(10)20/h3-5,9,15,19-20H,6-7H2,1-2H3,(H2,21,22,23)/b19-13+,20-16-.
What are the key properties of 4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-6-[2-(dimethylamino)ethyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-6-[2-(dimethylamino)ethyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 321.39 g/mol, XLogP of 2.18, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-6-[2-(dimethylamino)ethyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 142860089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).