3,4,7,7-tetramethyl-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one

C21H22F3N3O — CID 136980425

IUPAC3,4,7,7-tetramethyl-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
SMILESCc1[nH]nc2c1C(C)(c1ccccc1C(F)(F)F)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C21H22F3N3O/c1-11-16-18(27-26-11)25-14-9-19(2,3)10-15(28)17(14)20(16,4)12-7-5-6-8-13(12)21(22,23)24/h5-8H,9-10H2,1-4H3,(H2,25,26,27)
InChIKeyOGKPRIWDLBKNNV-UHFFFAOYSA-N
MW389.42 g/mol
LogP5.11
Rot. Bonds1

About 3,4,7,7-tetramethyl-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one

3,4,7,7-tetramethyl-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one (PubChem CID 136980425) has the molecular formula C21H22F3N3O and a molecular weight of 389.42 g/mol. Its IUPAC name is 3,4,7,7-tetramethyl-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name3,4,7,7-tetramethyl-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
PubChem CID136980425
Molecular FormulaC21H22F3N3O
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC Name3,4,7,7-tetramethyl-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
SMILESCc1[nH]nc2c1C(C)(c1ccccc1C(F)(F)F)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C21H22F3N3O/c1-11-16-18(27-26-11)25-14-9-19(2,3)10-15(28)17(14)20(16,4)12-7-5-6-8-13(12)21(22,23)24/h5-8H,9-10H2,1-4H3,(H2,25,26,27)
InChIKeyOGKPRIWDLBKNNV-UHFFFAOYSA-N
XLogP5.11
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4,7,7-tetramethyl-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of 3,4,7,7-tetramethyl-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one (CID 136980425) is 3,4,7,7-tetramethyl-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for 3,4,7,7-tetramethyl-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for 3,4,7,7-tetramethyl-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one is Cc1[nH]nc2c1C(C)(c1ccccc1C(F)(F)F)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 3,4,7,7-tetramethyl-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one?
The InChIKey is OGKPRIWDLBKNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O/c1-11-16-18(27-26-11)25-14-9-19(2,3)10-15(28)17(14)20(16,4)12-7-5-6-8-13(12)21(22,23)24/h5-8H,9-10H2,1-4H3,(H2,25,26,27).
What are the key properties of 3,4,7,7-tetramethyl-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one?
3,4,7,7-tetramethyl-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one has a molecular weight of 389.42 g/mol, XLogP of 5.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7,7-tetramethyl-4-[2-(trifluoromethyl)phenyl]-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 136980425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).