(4R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one

C27H25ClF3N3O — CID 135884864

IUPAC(4R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
SMILESCc1nn(-c2cc(C(F)(F)F)ccc2Cl)c2c1[C@@H](c1ccc(C(C)C)cc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C27H25ClF3N3O/c1-14(2)16-7-9-17(10-8-16)24-23-15(3)33-34(21-13-18(27(29,30)31)11-12-19(21)28)26(23)32-20-5-4-6-22(35)25(20)24/h7-14,24,32H,4-6H2,1-3H3/t24-/m1/s1
InChIKeyLIJYMJQLEFECGQ-XMMPIXPASA-N
MW499.96 g/mol
LogP7.54
Rot. Bonds3

About (4R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one

(4R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one (PubChem CID 135884864) has the molecular formula C27H25ClF3N3O and a molecular weight of 499.96 g/mol. Its IUPAC name is (4R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
PubChem CID135884864
Molecular FormulaC27H25ClF3N3O
Molecular Weight499.96 g/mol
Exact Mass499.16
IUPAC Name(4R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
SMILESCc1nn(-c2cc(C(F)(F)F)ccc2Cl)c2c1[C@@H](c1ccc(C(C)C)cc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C27H25ClF3N3O/c1-14(2)16-7-9-17(10-8-16)24-23-15(3)33-34(21-13-18(27(29,30)31)11-12-19(21)28)26(23)32-20-5-4-6-22(35)25(20)24/h7-14,24,32H,4-6H2,1-3H3/t24-/m1/s1
InChIKeyLIJYMJQLEFECGQ-XMMPIXPASA-N
XLogP7.54
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.96
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one with MolForge

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Related Compounds

3-methyl-4-[4-(3-methyl-5-oxo-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl)phenyl]-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135765340
(4S)-3-methyl-4-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135925055
4-[(4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile
CID 135557500
(4S)-4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135594490
4-(2-chlorophenyl)-3-methyl-1-(3-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 3294446
2-[(4S)-3-methyl-5-oxo-4-thiophen-3-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid
CID 135914050
(4R)-4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135913352
(4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92848661
(4S)-1-(4-fluorophenyl)-3-methyl-4-(4-phenylmethoxyphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135931326
(4S)-3-methyl-1-phenyl-4-pyridin-3-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135906159
2-[(4S,7S)-3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid
CID 135913824
(5S)-1,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 51417633

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one?
The IUPAC name of (4R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one (CID 135884864) is (4R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one.
What is the SMILES notation for (4R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one?
The canonical SMILES for (4R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one is Cc1nn(-c2cc(C(F)(F)F)ccc2Cl)c2c1[C@@H](c1ccc(C(C)C)cc1)C1=C(CCCC1=O)N2.
What is the InChIKey of (4R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one?
The InChIKey is LIJYMJQLEFECGQ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H25ClF3N3O/c1-14(2)16-7-9-17(10-8-16)24-23-15(3)33-34(21-13-18(27(29,30)31)11-12-19(21)28)26(23)32-20-5-4-6-22(35)25(20)24/h7-14,24,32H,4-6H2,1-3H3/t24-/m1/s1.
What are the key properties of (4R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one?
(4R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one has a molecular weight of 499.96 g/mol, XLogP of 7.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 135884864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).