(4S)-4-(2-methoxyphenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one

C20H20F3N3O2 — CID 135984464

IUPAC(4S)-4-(2-methoxyphenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCOc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C(F)(F)F)c21
InChIInChI=1S/C20H20F3N3O2/c1-19(2)8-11-15(12(27)9-19)14(10-6-4-5-7-13(10)28-3)16-17(20(21,22)23)25-26-18(16)24-11/h4-7,14H,8-9H2,1-3H3,(H2,24,25,26)/t14-/m0/s1
InChIKeyYWMJEKUKEKXNSA-AWEZNQCLSA-N
MW391.39 g/mol
LogP4.64
Rot. Bonds2

About (4S)-4-(2-methoxyphenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one

(4S)-4-(2-methoxyphenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (PubChem CID 135984464) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is (4S)-4-(2-methoxyphenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4S)-4-(2-methoxyphenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
PubChem CID135984464
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name(4S)-4-(2-methoxyphenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
SMILESCOc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C(F)(F)F)c21
InChIInChI=1S/C20H20F3N3O2/c1-19(2)8-11-15(12(27)9-19)14(10-6-4-5-7-13(10)28-3)16-17(20(21,22)23)25-26-18(16)24-11/h4-7,14H,8-9H2,1-3H3,(H2,24,25,26)/t14-/m0/s1
InChIKeyYWMJEKUKEKXNSA-AWEZNQCLSA-N
XLogP4.64
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-methoxyphenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of (4S)-4-(2-methoxyphenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (CID 135984464) is (4S)-4-(2-methoxyphenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for (4S)-4-(2-methoxyphenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for (4S)-4-(2-methoxyphenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C(F)(F)F)c21.
What is the InChIKey of (4S)-4-(2-methoxyphenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
The InChIKey is YWMJEKUKEKXNSA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-19(2)8-11-15(12(27)9-19)14(10-6-4-5-7-13(10)28-3)16-17(20(21,22)23)25-26-18(16)24-11/h4-7,14H,8-9H2,1-3H3,(H2,24,25,26)/t14-/m0/s1.
What are the key properties of (4S)-4-(2-methoxyphenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?
(4S)-4-(2-methoxyphenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one has a molecular weight of 391.39 g/mol, XLogP of 4.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-methoxyphenyl)-7,7-dimethyl-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 135984464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).