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

C22H22F3N3O — CID 136980447

IUPAC3-cyclopropyl-7,7-dimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CC3)c1C2(c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H22F3N3O/c1-20(2)10-14-16(15(29)11-20)21(22(23,24)25,13-6-4-3-5-7-13)17-18(12-8-9-12)27-28-19(17)26-14/h3-7,12H,8-11H2,1-2H3,(H2,26,27,28)
InChIKeyYLTKXKQDPHERSK-UHFFFAOYSA-N
MW401.43 g/mol
LogP5.20
Rot. Bonds2

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

3-cyclopropyl-7,7-dimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one (PubChem CID 136980447) has the molecular formula C22H22F3N3O and a molecular weight of 401.43 g/mol. Its IUPAC name is 3-cyclopropyl-7,7-dimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name3-cyclopropyl-7,7-dimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
PubChem CID136980447
Molecular FormulaC22H22F3N3O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC Name3-cyclopropyl-7,7-dimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CC3)c1C2(c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H22F3N3O/c1-20(2)10-14-16(15(29)11-20)21(22(23,24)25,13-6-4-3-5-7-13)17-18(12-8-9-12)27-28-19(17)26-14/h3-7,12H,8-11H2,1-2H3,(H2,26,27,28)
InChIKeyYLTKXKQDPHERSK-UHFFFAOYSA-N
XLogP5.20
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-7,7-dimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of 3-cyclopropyl-7,7-dimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one (CID 136980447) is 3-cyclopropyl-7,7-dimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for 3-cyclopropyl-7,7-dimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for 3-cyclopropyl-7,7-dimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one is CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CC3)c1C2(c1ccccc1)C(F)(F)F.
What is the InChIKey of 3-cyclopropyl-7,7-dimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one?
The InChIKey is YLTKXKQDPHERSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O/c1-20(2)10-14-16(15(29)11-20)21(22(23,24)25,13-6-4-3-5-7-13)17-18(12-8-9-12)27-28-19(17)26-14/h3-7,12H,8-11H2,1-2H3,(H2,26,27,28).
What are the key properties of 3-cyclopropyl-7,7-dimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one?
3-cyclopropyl-7,7-dimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one has a molecular weight of 401.43 g/mol, XLogP of 5.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-7,7-dimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 136980447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).