7-[4-(diethylamino)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

C22H31F3N4O — CID 121237868

IUPAC7-[4-(diethylamino)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
SMILESCCN(CC)c1ccc(C2CCC3C4NNCC4C(=O)N(CC(F)(F)F)C3C2)cc1
InChIInChI=1S/C22H31F3N4O/c1-3-28(4-2)16-8-5-14(6-9-16)15-7-10-17-19(11-15)29(13-22(23,24)25)21(30)18-12-26-27-20(17)18/h5-6,8-9,15,17-20,26-27H,3-4,7,10-13H2,1-2H3
InChIKeyYPISEIAAUGWYBD-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.28
Rot. Bonds5

About 7-[4-(diethylamino)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-(diethylamino)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 121237868) has the molecular formula C22H31F3N4O and a molecular weight of 424.51 g/mol. Its IUPAC name is 7-[4-(diethylamino)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-(diethylamino)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 CID121237868
Molecular FormulaC22H31F3N4O
Molecular Weight424.51 g/mol
Exact Mass424.24
IUPAC Name7-[4-(diethylamino)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
SMILESCCN(CC)c1ccc(C2CCC3C4NNCC4C(=O)N(CC(F)(F)F)C3C2)cc1
InChIInChI=1S/C22H31F3N4O/c1-3-28(4-2)16-8-5-14(6-9-16)15-7-10-17-19(11-15)29(13-22(23,24)25)21(30)18-12-26-27-20(17)18/h5-6,8-9,15,17-20,26-27H,3-4,7,10-13H2,1-2H3
InChIKeyYPISEIAAUGWYBD-UHFFFAOYSA-N
XLogP3.28
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.28
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-(diethylamino)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-(diethylamino)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 121237868) is 7-[4-(diethylamino)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-(diethylamino)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-(diethylamino)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 CCN(CC)c1ccc(C2CCC3C4NNCC4C(=O)N(CC(F)(F)F)C3C2)cc1.
What is the InChIKey of 7-[4-(diethylamino)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 YPISEIAAUGWYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N4O/c1-3-28(4-2)16-8-5-14(6-9-16)15-7-10-17-19(11-15)29(13-22(23,24)25)21(30)18-12-26-27-20(17)18/h5-6,8-9,15,17-20,26-27H,3-4,7,10-13H2,1-2H3.
What are the key properties of 7-[4-(diethylamino)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-(diethylamino)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 424.51 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(diethylamino)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 121237868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).