(4aS,5S)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one

C23H21ClF3N3O — CID 124807766

IUPAC(4aS,5S)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
SMILESCC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1cc(C(F)(F)F)ccc1N1CCCC[C@H]12
InChIInChI=1S/C23H21ClF3N3O/c1-14-22(21(31)30(28-14)18-8-6-17(24)7-9-18)13-15-12-16(23(25,26)27)5-10-19(15)29-11-3-2-4-20(22)29/h5-10,12,20H,2-4,11,13H2,1H3/t20-,22+/m0/s1
InChIKeyJKFFPBPVDGNIPG-RBBKRZOGSA-N
MW447.89 g/mol
LogP5.68
Rot. Bonds1

About (4aS,5S)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one

(4aS,5S)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one (PubChem CID 124807766) has the molecular formula C23H21ClF3N3O and a molecular weight of 447.89 g/mol. Its IUPAC name is (4aS,5S)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one.

Molecular Properties

Compound Name(4aS,5S)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
PubChem CID124807766
Molecular FormulaC23H21ClF3N3O
Molecular Weight447.89 g/mol
Exact Mass447.13
IUPAC Name(4aS,5S)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
SMILESCC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1cc(C(F)(F)F)ccc1N1CCCC[C@H]12
InChIInChI=1S/C23H21ClF3N3O/c1-14-22(21(31)30(28-14)18-8-6-17(24)7-9-18)13-15-12-16(23(25,26)27)5-10-19(15)29-11-3-2-4-20(22)29/h5-10,12,20H,2-4,11,13H2,1H3/t20-,22+/m0/s1
InChIKeyJKFFPBPVDGNIPG-RBBKRZOGSA-N
XLogP5.68
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.89
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 17037088
(4aS,5R)-8-bromo-2'-(4-chlorophenyl)-5'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 124806036
(4aR,5S)-3-(3-chlorophenyl)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 124810713
2'-(4-chlorophenyl)-5'-methyl-3-pyrimidin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 17037147
(4aS,5S)-2'-(4-chlorophenyl)-5'-methyl-3-pyridin-2-yl-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 98204463
(4aR,5R)-3-benzyl-5'-methyl-2'-(4-methylphenyl)-8-(trifluoromethyl)spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 124806017
(3R,4aS,5S)-3-benzyl-5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 124810689
ethyl 4-[(4aR,5S)-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl]benzoate
CID 92823738
(3R,4aS,5S)-3-benzyl-8-bromo-2'-(4-chlorophenyl)-5'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 124808452
(4aS,5S)-3-benzyl-2'-(4-chlorophenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 92823727
(4aR,5R)-8-bromo-2'-(4-chlorophenyl)-5'-methyl-3-pyridin-2-ylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 124528217
(4aS,5S)-9-chloro-2'-(4-chlorophenyl)-3-(4-methoxyphenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 93153159

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one?
The IUPAC name of (4aS,5S)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one (CID 124807766) is (4aS,5S)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one.
What is the SMILES notation for (4aS,5S)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one?
The canonical SMILES for (4aS,5S)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one is CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1cc(C(F)(F)F)ccc1N1CCCC[C@H]12.
What is the InChIKey of (4aS,5S)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one?
The InChIKey is JKFFPBPVDGNIPG-RBBKRZOGSA-N. The full InChI is InChI=1S/C23H21ClF3N3O/c1-14-22(21(31)30(28-14)18-8-6-17(24)7-9-18)13-15-12-16(23(25,26)27)5-10-19(15)29-11-3-2-4-20(22)29/h5-10,12,20H,2-4,11,13H2,1H3/t20-,22+/m0/s1.
What are the key properties of (4aS,5S)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one?
(4aS,5S)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one has a molecular weight of 447.89 g/mol, XLogP of 5.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-2'-(4-chlorophenyl)-5'-methyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one is sourced from PubChem (CID 124807766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).