(4R)-1-(4-fluorophenyl)-3,7,7-trimethyl-4-thiophen-3-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one

C23H22FN3OS — CID 135784449

IUPAC(4R)-1-(4-fluorophenyl)-3,7,7-trimethyl-4-thiophen-3-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
SMILESCc1nn(-c2ccc(F)cc2)c2c1[C@@H](c1ccsc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C23H22FN3OS/c1-13-19-20(14-8-9-29-12-14)21-17(10-23(2,3)11-18(21)28)25-22(19)27(26-13)16-6-4-15(24)5-7-16/h4-9,12,20,25H,10-11H2,1-3H3/t20-/m1/s1
InChIKeyVLWTZCAISCKMJP-HXUWFJFHSA-N
MW407.51 g/mol
LogP5.58
Rot. Bonds2

About (4R)-1-(4-fluorophenyl)-3,7,7-trimethyl-4-thiophen-3-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one

(4R)-1-(4-fluorophenyl)-3,7,7-trimethyl-4-thiophen-3-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one (PubChem CID 135784449) has the molecular formula C23H22FN3OS and a molecular weight of 407.51 g/mol. Its IUPAC name is (4R)-1-(4-fluorophenyl)-3,7,7-trimethyl-4-thiophen-3-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4R)-1-(4-fluorophenyl)-3,7,7-trimethyl-4-thiophen-3-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
PubChem CID135784449
Molecular FormulaC23H22FN3OS
Molecular Weight407.51 g/mol
Exact Mass407.15
IUPAC Name(4R)-1-(4-fluorophenyl)-3,7,7-trimethyl-4-thiophen-3-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
SMILESCc1nn(-c2ccc(F)cc2)c2c1[C@@H](c1ccsc1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C23H22FN3OS/c1-13-19-20(14-8-9-29-12-14)21-17(10-23(2,3)11-18(21)28)25-22(19)27(26-13)16-6-4-15(24)5-7-16/h4-9,12,20,25H,10-11H2,1-3H3/t20-/m1/s1
InChIKeyVLWTZCAISCKMJP-HXUWFJFHSA-N
XLogP5.58
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R)-1-(4-fluorophenyl)-3,7,7-trimethyl-4-thiophen-3-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one with MolForge

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Related Compounds

(4R)-4-(4-bromophenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136856783
(4R)-3,7,7-trimethyl-1-(4-methylphenyl)-4-pyridin-2-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135914082
4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzoic acid
CID 135646076
3,7,7-trimethyl-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 4070438
(4R)-4-(4-ethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135590865
4-(4-hydroxy-3,5-dimethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135573094
2-[4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)phenoxy]acetic acid
CID 135646074
(4R)-7,7-dimethyl-4-thiophen-3-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548955
3-tert-butyl-7,7-dimethyl-1,4-bis(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135438352
(4S)-4-ethyl-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135726741
(4S)-1-(3-chlorophenyl)-3,7,7-trimethyl-4-(3-methylthiophen-2-yl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135878545
(4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 30135373

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(4-fluorophenyl)-3,7,7-trimethyl-4-thiophen-3-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The IUPAC name of (4R)-1-(4-fluorophenyl)-3,7,7-trimethyl-4-thiophen-3-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one (CID 135784449) is (4R)-1-(4-fluorophenyl)-3,7,7-trimethyl-4-thiophen-3-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one.
What is the SMILES notation for (4R)-1-(4-fluorophenyl)-3,7,7-trimethyl-4-thiophen-3-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The canonical SMILES for (4R)-1-(4-fluorophenyl)-3,7,7-trimethyl-4-thiophen-3-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one is Cc1nn(-c2ccc(F)cc2)c2c1[C@@H](c1ccsc1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of (4R)-1-(4-fluorophenyl)-3,7,7-trimethyl-4-thiophen-3-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The InChIKey is VLWTZCAISCKMJP-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H22FN3OS/c1-13-19-20(14-8-9-29-12-14)21-17(10-23(2,3)11-18(21)28)25-22(19)27(26-13)16-6-4-15(24)5-7-16/h4-9,12,20,25H,10-11H2,1-3H3/t20-/m1/s1.
What are the key properties of (4R)-1-(4-fluorophenyl)-3,7,7-trimethyl-4-thiophen-3-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
(4R)-1-(4-fluorophenyl)-3,7,7-trimethyl-4-thiophen-3-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one has a molecular weight of 407.51 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(4-fluorophenyl)-3,7,7-trimethyl-4-thiophen-3-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 135784449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).