7-[4-(4-methylpiperazin-1-yl)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

C23H32F3N5O — CID 121237867

IUPAC7-[4-(4-methylpiperazin-1-yl)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
SMILESCN1CCN(c2ccc(C3CCC4C5NNCC5C(=O)N(CC(F)(F)F)C4C3)cc2)CC1
InChIInChI=1S/C23H32F3N5O/c1-29-8-10-30(11-9-29)17-5-2-15(3-6-17)16-4-7-18-20(12-16)31(14-23(24,25)26)22(32)19-13-27-28-21(18)19/h2-3,5-6,16,18-21,27-28H,4,7-14H2,1H3
InChIKeyMCYZJKNDBZNABW-UHFFFAOYSA-N
MW451.54 g/mol
LogP2.19
Rot. Bonds3

About 7-[4-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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 121237867) has the molecular formula C23H32F3N5O and a molecular weight of 451.54 g/mol. Its IUPAC name is 7-[4-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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 CID121237867
Molecular FormulaC23H32F3N5O
Molecular Weight451.54 g/mol
Exact Mass451.26
IUPAC Name7-[4-(4-methylpiperazin-1-yl)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
SMILESCN1CCN(c2ccc(C3CCC4C5NNCC5C(=O)N(CC(F)(F)F)C4C3)cc2)CC1
InChIInChI=1S/C23H32F3N5O/c1-29-8-10-30(11-9-29)17-5-2-15(3-6-17)16-4-7-18-20(12-16)31(14-23(24,25)26)22(32)19-13-27-28-21(18)19/h2-3,5-6,16,18-21,27-28H,4,7-14H2,1H3
InChIKeyMCYZJKNDBZNABW-UHFFFAOYSA-N
XLogP2.19
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 52.19
H-Bond Donors ≤ 52
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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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 121237867) is 7-[4-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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 CN1CCN(c2ccc(C3CCC4C5NNCC5C(=O)N(CC(F)(F)F)C4C3)cc2)CC1.
What is the InChIKey of 7-[4-(4-methylpiperazin-1-yl)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 MCYZJKNDBZNABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N5O/c1-29-8-10-30(11-9-29)17-5-2-15(3-6-17)16-4-7-18-20(12-16)31(14-23(24,25)26)22(32)19-13-27-28-21(18)19/h2-3,5-6,16,18-21,27-28H,4,7-14H2,1H3.
What are the key properties of 7-[4-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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 451.54 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-methylpiperazin-1-yl)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 121237867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).