(4R)-3-cyclopropyl-4-[3-(fluoromethyl)phenyl]-4,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one

C23H26FN3O — CID 136969763

IUPAC(4R)-3-cyclopropyl-4-[3-(fluoromethyl)phenyl]-4,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CC3)c1[C@@]2(C)c1cccc(CF)c1
InChIInChI=1S/C23H26FN3O/c1-22(2)10-16-18(17(28)11-22)23(3,15-6-4-5-13(9-15)12-24)19-20(14-7-8-14)26-27-21(19)25-16/h4-6,9,14H,7-8,10-12H2,1-3H3,(H2,25,26,27)/t23-/m0/s1
InChIKeyXBFCWCIVWYOYDY-QHCPKHFHSA-N
MW379.48 g/mol
LogP5.13
Rot. Bonds3

About (4R)-3-cyclopropyl-4-[3-(fluoromethyl)phenyl]-4,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one

(4R)-3-cyclopropyl-4-[3-(fluoromethyl)phenyl]-4,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one (PubChem CID 136969763) has the molecular formula C23H26FN3O and a molecular weight of 379.48 g/mol. Its IUPAC name is (4R)-3-cyclopropyl-4-[3-(fluoromethyl)phenyl]-4,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4R)-3-cyclopropyl-4-[3-(fluoromethyl)phenyl]-4,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
PubChem CID136969763
Molecular FormulaC23H26FN3O
Molecular Weight379.48 g/mol
Exact Mass379.21
IUPAC Name(4R)-3-cyclopropyl-4-[3-(fluoromethyl)phenyl]-4,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CC3)c1[C@@]2(C)c1cccc(CF)c1
InChIInChI=1S/C23H26FN3O/c1-22(2)10-16-18(17(28)11-22)23(3,15-6-4-5-13(9-15)12-24)19-20(14-7-8-14)26-27-21(19)25-16/h4-6,9,14H,7-8,10-12H2,1-3H3,(H2,25,26,27)/t23-/m0/s1
InChIKeyXBFCWCIVWYOYDY-QHCPKHFHSA-N
XLogP5.13
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.48
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136980458
3-acetyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 164978400
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
(3S)-3'-(3,3-difluorocyclobutyl)-6-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydropyrazolo[3,4-b]quinoline]-5'-one
CID 163730779
benzene;3-cyclopropyl-4,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 144606918
(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
3,4,7,7-tetramethyl-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136980425
4,4-diethyl-3,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136980398
3-(4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzonitrile
CID 136980432
3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
CID 148755676
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
4-(3,3-difluorocyclobutyl)-3-ethyl-5,8,8-trimethyl-5-[3-(trifluoromethyl)phenyl]-3,7,9,10-tetrahydro-2H-benzo[b][1,8]naphthyridin-6-one
CID 123762835

Frequently Asked Questions

What is the IUPAC name of (4R)-3-cyclopropyl-4-[3-(fluoromethyl)phenyl]-4,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of (4R)-3-cyclopropyl-4-[3-(fluoromethyl)phenyl]-4,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one (CID 136969763) is (4R)-3-cyclopropyl-4-[3-(fluoromethyl)phenyl]-4,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for (4R)-3-cyclopropyl-4-[3-(fluoromethyl)phenyl]-4,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for (4R)-3-cyclopropyl-4-[3-(fluoromethyl)phenyl]-4,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one is CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CC3)c1[C@@]2(C)c1cccc(CF)c1.
What is the InChIKey of (4R)-3-cyclopropyl-4-[3-(fluoromethyl)phenyl]-4,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one?
The InChIKey is XBFCWCIVWYOYDY-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H26FN3O/c1-22(2)10-16-18(17(28)11-22)23(3,15-6-4-5-13(9-15)12-24)19-20(14-7-8-14)26-27-21(19)25-16/h4-6,9,14H,7-8,10-12H2,1-3H3,(H2,25,26,27)/t23-/m0/s1.
What are the key properties of (4R)-3-cyclopropyl-4-[3-(fluoromethyl)phenyl]-4,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one?
(4R)-3-cyclopropyl-4-[3-(fluoromethyl)phenyl]-4,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one has a molecular weight of 379.48 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-cyclopropyl-4-[3-(fluoromethyl)phenyl]-4,7,7-trimethyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 136969763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).