9-bromo-2-phenyl-1-(trifluoromethylsulfonyl)-5,6-dihydropyrazolo[5,1-a]isoquinoline

C18H12BrF3N2O2S — CID 71474676

IUPAC9-bromo-2-phenyl-1-(trifluoromethylsulfonyl)-5,6-dihydropyrazolo[5,1-a]isoquinoline
SMILESO=S(=O)(c1c(-c2ccccc2)nn2c1-c1cc(Br)ccc1CC2)C(F)(F)F
InChIInChI=1S/C18H12BrF3N2O2S/c19-13-7-6-11-8-9-24-16(14(11)10-13)17(27(25,26)18(20,21)22)15(23-24)12-4-2-1-3-5-12/h1-7,10H,8-9H2
InChIKeyAUGZZJKTNLKMLI-UHFFFAOYSA-N
MW457.27 g/mol
LogP4.83
Rot. Bonds2

About 9-bromo-2-phenyl-1-(trifluoromethylsulfonyl)-5,6-dihydropyrazolo[5,1-a]isoquinoline

9-bromo-2-phenyl-1-(trifluoromethylsulfonyl)-5,6-dihydropyrazolo[5,1-a]isoquinoline (PubChem CID 71474676) has the molecular formula C18H12BrF3N2O2S and a molecular weight of 457.27 g/mol. Its IUPAC name is 9-bromo-2-phenyl-1-(trifluoromethylsulfonyl)-5,6-dihydropyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name9-bromo-2-phenyl-1-(trifluoromethylsulfonyl)-5,6-dihydropyrazolo[5,1-a]isoquinoline
PubChem CID71474676
Molecular FormulaC18H12BrF3N2O2S
Molecular Weight457.27 g/mol
Exact Mass455.98
IUPAC Name9-bromo-2-phenyl-1-(trifluoromethylsulfonyl)-5,6-dihydropyrazolo[5,1-a]isoquinoline
SMILESO=S(=O)(c1c(-c2ccccc2)nn2c1-c1cc(Br)ccc1CC2)C(F)(F)F
InChIInChI=1S/C18H12BrF3N2O2S/c19-13-7-6-11-8-9-24-16(14(11)10-13)17(27(25,26)18(20,21)22)15(23-24)12-4-2-1-3-5-12/h1-7,10H,8-9H2
InChIKeyAUGZZJKTNLKMLI-UHFFFAOYSA-N
XLogP4.83
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.27
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-12-phenyl-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3(8),4,6,12,15,17,19-octaene-14,21-dione
CID 164669690
methyl 2-phenyl-5,6-dihydropyrazolo[5,1-a]isoquinoline-1-carboxylate
CID 12948316
2-bromo-5,6-dihydroisoquinolino[1,2-b]quinazolin-8-one
CID 51360864
8-bromo-2,4-diphenyl-5H-indeno[1,2-d]pyrimidine
CID 152936992
4-(4-bromophenyl)sulfonyl-1,3,5-triphenylpyrazole
CID 15359160
4-bromo-16-phenyl-10,13,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,14,16-pentaen-11-one
CID 56588987
2-(2,5-dibromophenyl)-3-phenylquinoxaline
CID 101356816
2-bromo-5,6-dihydrobenzo[c]acridin-7-amine
CID 46889356
20-bromo-3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17(22),18,20-octaen-13-one
CID 51360865
5-bromo-1-phenylindazole-3-carboxylic acid
CID 139220428
4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)-1-methylpiperidine
CID 12909393
6-bromo-2,3-dihydroindole-1-carboxylic acid
CID 118865239

Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-phenyl-1-(trifluoromethylsulfonyl)-5,6-dihydropyrazolo[5,1-a]isoquinoline?
The IUPAC name of 9-bromo-2-phenyl-1-(trifluoromethylsulfonyl)-5,6-dihydropyrazolo[5,1-a]isoquinoline (CID 71474676) is 9-bromo-2-phenyl-1-(trifluoromethylsulfonyl)-5,6-dihydropyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 9-bromo-2-phenyl-1-(trifluoromethylsulfonyl)-5,6-dihydropyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 9-bromo-2-phenyl-1-(trifluoromethylsulfonyl)-5,6-dihydropyrazolo[5,1-a]isoquinoline is O=S(=O)(c1c(-c2ccccc2)nn2c1-c1cc(Br)ccc1CC2)C(F)(F)F.
What is the InChIKey of 9-bromo-2-phenyl-1-(trifluoromethylsulfonyl)-5,6-dihydropyrazolo[5,1-a]isoquinoline?
The InChIKey is AUGZZJKTNLKMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF3N2O2S/c19-13-7-6-11-8-9-24-16(14(11)10-13)17(27(25,26)18(20,21)22)15(23-24)12-4-2-1-3-5-12/h1-7,10H,8-9H2.
What are the key properties of 9-bromo-2-phenyl-1-(trifluoromethylsulfonyl)-5,6-dihydropyrazolo[5,1-a]isoquinoline?
9-bromo-2-phenyl-1-(trifluoromethylsulfonyl)-5,6-dihydropyrazolo[5,1-a]isoquinoline has a molecular weight of 457.27 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-phenyl-1-(trifluoromethylsulfonyl)-5,6-dihydropyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 71474676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).