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

C22H30F3N5O — CID 78103923

IUPAC7-(4-piperazin-1-ylphenyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one
SMILESO=C1C2CNNC2C2CCC(c3ccc(N4CCNCC4)cc3)CC2N1CC(F)(F)F
InChIInChI=1S/C22H30F3N5O/c23-22(24,25)13-30-19-11-15(3-6-17(19)20-18(21(30)31)12-27-28-20)14-1-4-16(5-2-14)29-9-7-26-8-10-29/h1-2,4-5,15,17-20,26-28H,3,6-13H2
InChIKeyRVOISZJNWJAVFU-UHFFFAOYSA-N
MW437.51 g/mol
LogP1.85
Rot. Bonds3

About 7-(4-piperazin-1-ylphenyl)-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-piperazin-1-ylphenyl)-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 78103923) has the molecular formula C22H30F3N5O and a molecular weight of 437.51 g/mol. Its IUPAC name is 7-(4-piperazin-1-ylphenyl)-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-piperazin-1-ylphenyl)-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 CID78103923
Molecular FormulaC22H30F3N5O
Molecular Weight437.51 g/mol
Exact Mass437.24
IUPAC Name7-(4-piperazin-1-ylphenyl)-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c]quinolin-4-one
SMILESO=C1C2CNNC2C2CCC(c3ccc(N4CCNCC4)cc3)CC2N1CC(F)(F)F
InChIInChI=1S/C22H30F3N5O/c23-22(24,25)13-30-19-11-15(3-6-17(19)20-18(21(30)31)12-27-28-20)14-1-4-16(5-2-14)29-9-7-26-8-10-29/h1-2,4-5,15,17-20,26-28H,3,6-13H2
InChIKeyRVOISZJNWJAVFU-UHFFFAOYSA-N
XLogP1.85
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-piperazin-1-ylphenyl)-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-piperazin-1-ylphenyl)-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 78103923) is 7-(4-piperazin-1-ylphenyl)-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-piperazin-1-ylphenyl)-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-piperazin-1-ylphenyl)-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 O=C1C2CNNC2C2CCC(c3ccc(N4CCNCC4)cc3)CC2N1CC(F)(F)F.
What is the InChIKey of 7-(4-piperazin-1-ylphenyl)-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 RVOISZJNWJAVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N5O/c23-22(24,25)13-30-19-11-15(3-6-17(19)20-18(21(30)31)12-27-28-20)14-1-4-16(5-2-14)29-9-7-26-8-10-29/h1-2,4-5,15,17-20,26-28H,3,6-13H2.
What are the key properties of 7-(4-piperazin-1-ylphenyl)-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-piperazin-1-ylphenyl)-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 437.51 g/mol, XLogP of 1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-piperazin-1-ylphenyl)-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 78103923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).