7-[2-(dimethylamino)phenyl]-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one

C20H27F3N4O — CID 121237903

IUPAC7-[2-(dimethylamino)phenyl]-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one
SMILESCN(C)c1ccccc1C1CCC2C3NNCC3C(=O)N(CC(F)(F)F)C2C1
InChIInChI=1S/C20H27F3N4O/c1-26(2)16-6-4-3-5-13(16)12-7-8-14-17(9-12)27(11-20(21,22)23)19(28)15-10-24-25-18(14)15/h3-6,12,14-15,17-18,24-25H,7-11H2,1-2H3
InChIKeyXISHLLVCJPSIOZ-UHFFFAOYSA-N
MW396.46 g/mol
LogP2.50
Rot. Bonds3

About 7-[2-(dimethylamino)phenyl]-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one

7-[2-(dimethylamino)phenyl]-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one (PubChem CID 121237903) has the molecular formula C20H27F3N4O and a molecular weight of 396.46 g/mol. Its IUPAC name is 7-[2-(dimethylamino)phenyl]-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one.

Molecular Properties

Compound Name7-[2-(dimethylamino)phenyl]-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one
PubChem CID121237903
Molecular FormulaC20H27F3N4O
Molecular Weight396.46 g/mol
Exact Mass396.21
IUPAC Name7-[2-(dimethylamino)phenyl]-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one
SMILESCN(C)c1ccccc1C1CCC2C3NNCC3C(=O)N(CC(F)(F)F)C2C1
InChIInChI=1S/C20H27F3N4O/c1-26(2)16-6-4-3-5-13(16)12-7-8-14-17(9-12)27(11-20(21,22)23)19(28)15-10-24-25-18(14)15/h3-6,12,14-15,17-18,24-25H,7-11H2,1-2H3
InChIKeyXISHLLVCJPSIOZ-UHFFFAOYSA-N
XLogP2.50
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-[2-(dimethylamino)phenyl]-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(dimethylamino)phenyl]-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one?
The IUPAC name of 7-[2-(dimethylamino)phenyl]-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one (CID 121237903) is 7-[2-(dimethylamino)phenyl]-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one.
What is the SMILES notation for 7-[2-(dimethylamino)phenyl]-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one?
The canonical SMILES for 7-[2-(dimethylamino)phenyl]-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one is CN(C)c1ccccc1C1CCC2C3NNCC3C(=O)N(CC(F)(F)F)C2C1.
What is the InChIKey of 7-[2-(dimethylamino)phenyl]-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one?
The InChIKey is XISHLLVCJPSIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N4O/c1-26(2)16-6-4-3-5-13(16)12-7-8-14-17(9-12)27(11-20(21,22)23)19(28)15-10-24-25-18(14)15/h3-6,12,14-15,17-18,24-25H,7-11H2,1-2H3.
What are the key properties of 7-[2-(dimethylamino)phenyl]-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one?
7-[2-(dimethylamino)phenyl]-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one has a molecular weight of 396.46 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(dimethylamino)phenyl]-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one is sourced from PubChem (CID 121237903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).