7-[4-(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 121237869

IUPAC7-[4-(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)c1ccc(C2CCC3C4NNCC4C(=O)N(CC(F)(F)F)C3C2)cc1
InChIInChI=1S/C20H27F3N4O/c1-26(2)14-6-3-12(4-7-14)13-5-8-15-17(9-13)27(11-20(21,22)23)19(28)16-10-24-25-18(15)16/h3-4,6-7,13,15-18,24-25H,5,8-11H2,1-2H3
InChIKeyCWKDEEWBDZJMNI-UHFFFAOYSA-N
MW396.46 g/mol
LogP2.50
Rot. Bonds3

About 7-[4-(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-[4-(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 121237869) has the molecular formula C20H27F3N4O and a molecular weight of 396.46 g/mol. Its IUPAC name is 7-[4-(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-[4-(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 CID121237869
Molecular FormulaC20H27F3N4O
Molecular Weight396.46 g/mol
Exact Mass396.21
IUPAC Name7-[4-(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)c1ccc(C2CCC3C4NNCC4C(=O)N(CC(F)(F)F)C3C2)cc1
InChIInChI=1S/C20H27F3N4O/c1-26(2)14-6-3-12(4-7-14)13-5-8-15-17(9-13)27(11-20(21,22)23)19(28)16-10-24-25-18(15)16/h3-4,6-7,13,15-18,24-25H,5,8-11H2,1-2H3
InChIKeyCWKDEEWBDZJMNI-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(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-[4-(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 121237869) is 7-[4-(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-[4-(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-[4-(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)c1ccc(C2CCC3C4NNCC4C(=O)N(CC(F)(F)F)C3C2)cc1.
What is the InChIKey of 7-[4-(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 CWKDEEWBDZJMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N4O/c1-26(2)14-6-3-12(4-7-14)13-5-8-15-17(9-13)27(11-20(21,22)23)19(28)16-10-24-25-18(15)16/h3-4,6-7,13,15-18,24-25H,5,8-11H2,1-2H3.
What are the key properties of 7-[4-(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-[4-(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-[4-(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 121237869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).