7,7-dimethyl-4-phenyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one

C19H18F3N3O — CID 123276156

IUPAC7,7-dimethyl-4-phenyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCC1(C)CC(=O)C2C(=Nc3n[nH]c(C(F)(F)F)c3C2c2ccccc2)C1
InChIInChI=1S/C19H18F3N3O/c1-18(2)8-11-14(12(26)9-18)13(10-6-4-3-5-7-10)15-16(19(20,21)22)24-25-17(15)23-11/h3-7,13-14H,8-9H2,1-2H3,(H,24,25)
InChIKeyPWQYZKSWVUVOET-UHFFFAOYSA-N
MW361.37 g/mol
LogP4.65
Rot. Bonds1

About 7,7-dimethyl-4-phenyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one

7,7-dimethyl-4-phenyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (PubChem CID 123276156) has the molecular formula C19H18F3N3O and a molecular weight of 361.37 g/mol. Its IUPAC name is 7,7-dimethyl-4-phenyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name7,7-dimethyl-4-phenyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
PubChem CID123276156
Molecular FormulaC19H18F3N3O
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name7,7-dimethyl-4-phenyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCC1(C)CC(=O)C2C(=Nc3n[nH]c(C(F)(F)F)c3C2c2ccccc2)C1
InChIInChI=1S/C19H18F3N3O/c1-18(2)8-11-14(12(26)9-18)13(10-6-4-3-5-7-10)15-16(19(20,21)22)24-25-17(15)23-11/h3-7,13-14H,8-9H2,1-2H3,(H,24,25)
InChIKeyPWQYZKSWVUVOET-UHFFFAOYSA-N
XLogP4.65
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7,7-dimethyl-4-phenyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one with MolForge

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Related Compounds

(4S)-4,7,7-trimethyl-4-phenyl-3-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 136237017
4-(4-fluorophenyl)-3,7,7-trimethyl-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one
CID 3245314
4-(2-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 3453573
(4R)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135984462
7,7-dimethyl-4-phenyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136059004
Arg-gsk-18
CID 136172768
Arg-gsk-19
CID 136172782
4,7,7-trimethyl-4-phenyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5(4H)-one
CID 136205328
4-(2,5-difluorophenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136058989
4-(2,6-difluorophenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136058992
4-(2-fluorophenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136059005
4-(3-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136059007

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4-phenyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of 7,7-dimethyl-4-phenyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (CID 123276156) is 7,7-dimethyl-4-phenyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for 7,7-dimethyl-4-phenyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for 7,7-dimethyl-4-phenyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is CC1(C)CC(=O)C2C(=Nc3n[nH]c(C(F)(F)F)c3C2c2ccccc2)C1.
What is the InChIKey of 7,7-dimethyl-4-phenyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The InChIKey is PWQYZKSWVUVOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O/c1-18(2)8-11-14(12(26)9-18)13(10-6-4-3-5-7-10)15-16(19(20,21)22)24-25-17(15)23-11/h3-7,13-14H,8-9H2,1-2H3,(H,24,25).
What are the key properties of 7,7-dimethyl-4-phenyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
7,7-dimethyl-4-phenyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one has a molecular weight of 361.37 g/mol, XLogP of 4.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-4-phenyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 123276156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).