6-methyl-5-phenyl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline

C38H26F6N4 — CID 139093191

IUPAC6-methyl-5-phenyl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline
SMILESCc1c(-c2ccccc2)n2nc(C(F)(F)F)cc2c2ccccc12.Cc1c(-c2ccccc2)n2nc(C(F)(F)F)cc2c2ccccc12
InChIInChI=1S/2C19H13F3N2/c2*1-12-14-9-5-6-10-15(14)16-11-17(19(20,21)22)23-24(16)18(12)13-7-3-2-4-8-13/h2*2-11H,1H3
InChIKeyJKFHFNZLZVKIIK-UHFFFAOYSA-N
MW652.64 g/mol
LogP10.96
Rot. Bonds2

About 6-methyl-5-phenyl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline

6-methyl-5-phenyl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline (PubChem CID 139093191) has the molecular formula C38H26F6N4 and a molecular weight of 652.64 g/mol. Its IUPAC name is 6-methyl-5-phenyl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name6-methyl-5-phenyl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline
PubChem CID139093191
Molecular FormulaC38H26F6N4
Molecular Weight652.64 g/mol
Exact Mass652.21
IUPAC Name6-methyl-5-phenyl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline
SMILESCc1c(-c2ccccc2)n2nc(C(F)(F)F)cc2c2ccccc12.Cc1c(-c2ccccc2)n2nc(C(F)(F)F)cc2c2ccccc12
InChIInChI=1S/2C19H13F3N2/c2*1-12-14-9-5-6-10-15(14)16-11-17(19(20,21)22)23-24(16)18(12)13-7-3-2-4-8-13/h2*2-11H,1H3
InChIKeyJKFHFNZLZVKIIK-UHFFFAOYSA-N
XLogP10.96
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.64
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-Methylphenyl)-1,3-diphenylpyrazolo[4,5-c]quinoline
CID 145966969
1,3,4-Triphenylpyrazolo[4,5-c]quinoline
CID 145972160
4,5,6,7-Tetraphenyl-2,3-bis(trifluoromethyl)pyrazolo[1,5-a]pyridine
CID 318646
3-Fluoro-6-phenylindazolo[3,2-a]isoquinoline
CID 56971059
2-Fluoro-6-phenylindazolo[3,2-a]isoquinoline
CID 101892844
6-Cyclopropyl-2-fluoroindazolo[3,2-a]isoquinoline
CID 101892846
9,10,11,12-Tetrafluoro-6-phenylindazolo[3,2-a]isoquinoline
CID 102346546
6-Butyl-2,9,10,11,12-pentafluoroindazolo[3,2-a]isoquinoline
CID 102346547
5-Butyl-9-fluoro-2-phenylpyrazolo[5,1-a]isoquinoline
CID 135063238
7-Butyl-3-[4-(trifluoromethyl)phenyl]triazolo[1,5-a]pyridine
CID 139042150
6-Methyl-5-phenyl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline
CID 139093192
Acetonitrile;5,6-diphenyl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline
CID 139093195

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-phenyl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline?
The IUPAC name of 6-methyl-5-phenyl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline (CID 139093191) is 6-methyl-5-phenyl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 6-methyl-5-phenyl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 6-methyl-5-phenyl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline is Cc1c(-c2ccccc2)n2nc(C(F)(F)F)cc2c2ccccc12.Cc1c(-c2ccccc2)n2nc(C(F)(F)F)cc2c2ccccc12.
What is the InChIKey of 6-methyl-5-phenyl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline?
The InChIKey is JKFHFNZLZVKIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H13F3N2/c2*1-12-14-9-5-6-10-15(14)16-11-17(19(20,21)22)23-24(16)18(12)13-7-3-2-4-8-13/h2*2-11H,1H3.
What are the key properties of 6-methyl-5-phenyl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline?
6-methyl-5-phenyl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline has a molecular weight of 652.64 g/mol, XLogP of 10.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-phenyl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 139093191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).