3-(4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzonitrile

C20H20N4O — CID 136980432

IUPAC3-(4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzonitrile
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH]ncc1C2(C)c1cccc(C#N)c1
InChIInChI=1S/C20H20N4O/c1-19(2)8-15-17(16(25)9-19)20(3,14-11-22-24-18(14)23-15)13-6-4-5-12(7-13)10-21/h4-7,11H,8-9H2,1-3H3,(H2,22,23,24)
InChIKeyOVIJROBTMZPZSC-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.66
Rot. Bonds1

About 3-(4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzonitrile

3-(4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzonitrile (PubChem CID 136980432) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 3-(4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzonitrile
PubChem CID136980432
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name3-(4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzonitrile
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH]ncc1C2(C)c1cccc(C#N)c1
InChIInChI=1S/C20H20N4O/c1-19(2)8-15-17(16(25)9-19)20(3,14-11-22-24-18(14)23-15)13-6-4-5-12(7-13)10-21/h4-7,11H,8-9H2,1-3H3,(H2,22,23,24)
InChIKeyOVIJROBTMZPZSC-UHFFFAOYSA-N
XLogP3.66
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4S)-4,7,7-trimethyl-5-oxo-9-[2-(trifluoromethyl)-4-[(4S)-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl]phenyl]-6,8-dihydro-1H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile
CID 167078484
3-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-9-[4-[3-[3,3-bis(trifluoromethyl)cyclobutyl]-4,7,7-trimethyl-5-oxo-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-4-yl]-2-(trifluoromethyl)phenyl]-4,7,7-trimethyl-5-oxo-6,8-dihydro-2H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile
CID 167078276
3-acetyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 164978400
3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
CID 159406043
(4R)-3-cyclopropyl-4-[3-(fluoromethyl)phenyl]-4,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136969763
3-(1-methylcyclopentyl)benzonitrile
CID 23371913
3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)ethynyl]benzonitrile
CID 11381051
3,4,7,7-tetramethyl-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136980425
5'-bromo-8,8-dimethylspiro[1,7,9,10-tetrahydropyrimido[4,5-b]quinoline-5,3'-1H-indole]-2,2',4,6-tetrone
CID 102490687
3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136980458
(4R)-4-(3,5-dichlorophenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
CID 158150911
3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]benzonitrile
CID 11485177

Frequently Asked Questions

What is the IUPAC name of 3-(4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzonitrile?
The IUPAC name of 3-(4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzonitrile (CID 136980432) is 3-(4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzonitrile.
What is the SMILES notation for 3-(4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzonitrile?
The canonical SMILES for 3-(4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzonitrile is CC1(C)CC(=O)C2=C(C1)Nc1[nH]ncc1C2(C)c1cccc(C#N)c1.
What is the InChIKey of 3-(4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzonitrile?
The InChIKey is OVIJROBTMZPZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-19(2)8-15-17(16(25)9-19)20(3,14-11-22-24-18(14)23-15)13-6-4-5-12(7-13)10-21/h4-7,11H,8-9H2,1-3H3,(H2,22,23,24).
What are the key properties of 3-(4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzonitrile?
3-(4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzonitrile has a molecular weight of 332.41 g/mol, XLogP of 3.66, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzonitrile is sourced from PubChem (CID 136980432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).