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

C23H22F3N3O — CID 17037088

IUPAC5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
SMILESCC1=NN(c2ccccc2)C(=O)C12Cc1cc(C(F)(F)F)ccc1N1CCCCC12
InChIInChI=1S/C23H22F3N3O/c1-15-22(21(30)29(27-15)18-7-3-2-4-8-18)14-16-13-17(23(24,25)26)10-11-19(16)28-12-6-5-9-20(22)28/h2-4,7-8,10-11,13,20H,5-6,9,12,14H2,1H3
InChIKeyLVPNZRZEDKYINV-UHFFFAOYSA-N
MW413.44 g/mol
LogP5.03
Rot. Bonds1

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

5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one (PubChem CID 17037088) has the molecular formula C23H22F3N3O and a molecular weight of 413.44 g/mol. Its IUPAC name is 5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one.

Molecular Properties

Compound Name5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
PubChem CID17037088
Molecular FormulaC23H22F3N3O
Molecular Weight413.44 g/mol
Exact Mass413.17
IUPAC Name5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
SMILESCC1=NN(c2ccccc2)C(=O)C12Cc1cc(C(F)(F)F)ccc1N1CCCCC12
InChIInChI=1S/C23H22F3N3O/c1-15-22(21(30)29(27-15)18-7-3-2-4-8-18)14-16-13-17(23(24,25)26)10-11-19(16)28-12-6-5-9-20(22)28/h2-4,7-8,10-11,13,20H,5-6,9,12,14H2,1H3
InChIKeyLVPNZRZEDKYINV-UHFFFAOYSA-N
XLogP5.03
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.44
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(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
(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
(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
(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
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
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
3-benzyl-5'-methyl-2'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one
CID 17037064
(4'aS,5R)-1,3'-diphenyl-8'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 98442341
(4aR,5R)-8-bromo-3-(4-methoxyphenyl)-5'-methyl-2'-phenylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 100818378
3-(4-methoxyphenyl)-5'-methyl-2'-phenylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 17037066

Frequently Asked Questions

What is the IUPAC name of 5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one?
The IUPAC name of 5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one (CID 17037088) is 5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one.
What is the SMILES notation for 5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one?
The canonical SMILES for 5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one is CC1=NN(c2ccccc2)C(=O)C12Cc1cc(C(F)(F)F)ccc1N1CCCCC12.
What is the InChIKey of 5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one?
The InChIKey is LVPNZRZEDKYINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O/c1-15-22(21(30)29(27-15)18-7-3-2-4-8-18)14-16-13-17(23(24,25)26)10-11-19(16)28-12-6-5-9-20(22)28/h2-4,7-8,10-11,13,20H,5-6,9,12,14H2,1H3.
What are the key properties of 5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one?
5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one has a molecular weight of 413.44 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-methyl-2'-phenyl-8-(trifluoromethyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-3'-one is sourced from PubChem (CID 17037088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).