(4R)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one

C20H20F3N3O — CID 135984462

IUPAC(4R)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCc1[nH]nc2c1[C@@H](c1ccccc1C(F)(F)F)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C20H20F3N3O/c1-10-15-16(11-6-4-5-7-12(11)20(21,22)23)17-13(24-18(15)26-25-10)8-19(2,3)9-14(17)27/h4-7,16H,8-9H2,1-3H3,(H2,24,25,26)/t16-/m1/s1
InChIKeyZANIFKRQUQTFLO-MRXNPFEDSA-N
MW375.39 g/mol
LogP4.94
Rot. Bonds1

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

(4R)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (PubChem CID 135984462) has the molecular formula C20H20F3N3O and a molecular weight of 375.39 g/mol. Its IUPAC name is (4R)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4R)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
PubChem CID135984462
Molecular FormulaC20H20F3N3O
Molecular Weight375.39 g/mol
Exact Mass375.16
IUPAC Name(4R)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCc1[nH]nc2c1[C@@H](c1ccccc1C(F)(F)F)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C20H20F3N3O/c1-10-15-16(11-6-4-5-7-12(11)20(21,22)23)17-13(24-18(15)26-25-10)8-19(2,3)9-14(17)27/h4-7,16H,8-9H2,1-3H3,(H2,24,25,26)/t16-/m1/s1
InChIKeyZANIFKRQUQTFLO-MRXNPFEDSA-N
XLogP4.94
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of (4R)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (CID 135984462) is (4R)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for (4R)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for (4R)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is Cc1[nH]nc2c1[C@@H](c1ccccc1C(F)(F)F)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of (4R)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The InChIKey is ZANIFKRQUQTFLO-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H20F3N3O/c1-10-15-16(11-6-4-5-7-12(11)20(21,22)23)17-13(24-18(15)26-25-10)8-19(2,3)9-14(17)27/h4-7,16H,8-9H2,1-3H3,(H2,24,25,26)/t16-/m1/s1.
What are the key properties of (4R)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
(4R)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one has a molecular weight of 375.39 g/mol, XLogP of 4.94, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 135984462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).