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

C20H20F3N3O — CID 136980446

IUPAC(4S)-3,7,7-trimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
SMILESCc1[nH]nc2c1[C@](c1ccccc1)(C(F)(F)F)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C20H20F3N3O/c1-11-15-17(26-25-11)24-13-9-18(2,3)10-14(27)16(13)19(15,20(21,22)23)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H2,24,25,26)/t19-/m0/s1
InChIKeyGJVBBWLZZPTAFY-IBGZPJMESA-N
MW375.39 g/mol
LogP4.64
Rot. Bonds1

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

(4S)-3,7,7-trimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one (PubChem CID 136980446) has the molecular formula C20H20F3N3O and a molecular weight of 375.39 g/mol. Its IUPAC name is (4S)-3,7,7-trimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4S)-3,7,7-trimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
PubChem CID136980446
Molecular FormulaC20H20F3N3O
Molecular Weight375.39 g/mol
Exact Mass375.16
IUPAC Name(4S)-3,7,7-trimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
SMILESCc1[nH]nc2c1[C@](c1ccccc1)(C(F)(F)F)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C20H20F3N3O/c1-11-15-17(26-25-11)24-13-9-18(2,3)10-14(27)16(13)19(15,20(21,22)23)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H2,24,25,26)/t19-/m0/s1
InChIKeyGJVBBWLZZPTAFY-IBGZPJMESA-N
XLogP4.64
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 ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-3,7,7-trimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of (4S)-3,7,7-trimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one (CID 136980446) is (4S)-3,7,7-trimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for (4S)-3,7,7-trimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for (4S)-3,7,7-trimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one is Cc1[nH]nc2c1[C@](c1ccccc1)(C(F)(F)F)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of (4S)-3,7,7-trimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one?
The InChIKey is GJVBBWLZZPTAFY-IBGZPJMESA-N. The full InChI is InChI=1S/C20H20F3N3O/c1-11-15-17(26-25-11)24-13-9-18(2,3)10-14(27)16(13)19(15,20(21,22)23)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H2,24,25,26)/t19-/m0/s1.
What are the key properties of (4S)-3,7,7-trimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one?
(4S)-3,7,7-trimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one has a molecular weight of 375.39 g/mol, XLogP of 4.64, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,7,7-trimethyl-4-phenyl-4-(trifluoromethyl)-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 136980446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).