1-[4-[1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]ethanone

C23H20F3N5O — CID 16734815

IUPAC1-[4-[1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc3cnn(-c4cccc(C(F)(F)F)c4)c3c3ccncc23)CC1
InChIInChI=1S/C23H20F3N5O/c1-15(32)29-7-9-30(10-8-29)21-11-16-13-28-31(22(16)19-5-6-27-14-20(19)21)18-4-2-3-17(12-18)23(24,25)26/h2-6,11-14H,7-10H2,1H3
InChIKeyFGDNVJYDRKYBJH-UHFFFAOYSA-N
MW439.44 g/mol
LogP4.26
Rot. Bonds2

About 1-[4-[1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]ethanone

1-[4-[1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]ethanone (PubChem CID 16734815) has the molecular formula C23H20F3N5O and a molecular weight of 439.44 g/mol. Its IUPAC name is 1-[4-[1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]ethanone
PubChem CID16734815
Molecular FormulaC23H20F3N5O
Molecular Weight439.44 g/mol
Exact Mass439.16
IUPAC Name1-[4-[1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc3cnn(-c4cccc(C(F)(F)F)c4)c3c3ccncc23)CC1
InChIInChI=1S/C23H20F3N5O/c1-15(32)29-7-9-30(10-8-29)21-11-16-13-28-31(22(16)19-5-6-27-14-20(19)21)18-4-2-3-17(12-18)23(24,25)26/h2-6,11-14H,7-10H2,1H3
InChIKeyFGDNVJYDRKYBJH-UHFFFAOYSA-N
XLogP4.26
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]ethanone (CID 16734815) is 1-[4-[1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc3cnn(-c4cccc(C(F)(F)F)c4)c3c3ccncc23)CC1.
What is the InChIKey of 1-[4-[1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]ethanone?
The InChIKey is FGDNVJYDRKYBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O/c1-15(32)29-7-9-30(10-8-29)21-11-16-13-28-31(22(16)19-5-6-27-14-20(19)21)18-4-2-3-17(12-18)23(24,25)26/h2-6,11-14H,7-10H2,1H3.
What are the key properties of 1-[4-[1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]ethanone?
1-[4-[1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]ethanone has a molecular weight of 439.44 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinolin-5-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 16734815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).