3-acetyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one

C21H23N3O2 — CID 164978400

IUPAC3-acetyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
SMILESCC(=O)c1[nH]nc2c1C(C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C21H23N3O2/c1-12(25)18-17-19(24-23-18)22-14-10-20(2,3)11-15(26)16(14)21(17,4)13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3,(H2,22,23,24)
InChIKeyACMYFJLGWGKOPF-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.99
Rot. Bonds2

About 3-acetyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one

3-acetyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one (PubChem CID 164978400) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-acetyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name3-acetyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
PubChem CID164978400
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name3-acetyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
SMILESCC(=O)c1[nH]nc2c1C(C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C21H23N3O2/c1-12(25)18-17-19(24-23-18)22-14-10-20(2,3)11-15(26)16(14)21(17,4)13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3,(H2,22,23,24)
InChIKeyACMYFJLGWGKOPF-UHFFFAOYSA-N
XLogP3.99
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-3,4,7,7-tetramethyl-4-phenyl-2-[[(4S)-3,4,7-trimethyl-5-oxo-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-7-yl]methyl]-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one
CID 139295769
(4R)-3-cyclopropyl-4-[3-(fluoromethyl)phenyl]-4,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136969763
3,4,7,7-tetramethyl-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136980425
3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136980458
2-[[4,7-dimethyl-5-oxo-3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-7-yl]methyl]-3-ethynyl-4,7,7-trimethyl-4-phenyl-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one
CID 139295816
3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
CID 148755676
4,4-diethyl-3,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136980398
(4S)-4-ethyl-7,7-dimethyl-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136980453
3-(4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzonitrile
CID 136980432
4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one
CID 159739816
4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one
CID 157118494
7,7-dimethyl-3,4-diphenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135833484

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of 3-acetyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one (CID 164978400) is 3-acetyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for 3-acetyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for 3-acetyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one is CC(=O)c1[nH]nc2c1C(C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 3-acetyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one?
The InChIKey is ACMYFJLGWGKOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-12(25)18-17-19(24-23-18)22-14-10-20(2,3)11-15(26)16(14)21(17,4)13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3,(H2,22,23,24).
What are the key properties of 3-acetyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one?
3-acetyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one has a molecular weight of 349.43 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 164978400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).