5-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinoline

C22H20F3N5 — CID 16734816

IUPAC5-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinoline
SMILESCN1CCN(c2cc3cnn(-c4cccc(C(F)(F)F)c4)c3c3ccncc23)CC1
InChIInChI=1S/C22H20F3N5/c1-28-7-9-29(10-8-28)20-11-15-13-27-30(21(15)18-5-6-26-14-19(18)20)17-4-2-3-16(12-17)22(23,24)25/h2-6,11-14H,7-10H2,1H3
InChIKeyMHYBRTSBYFGKGB-UHFFFAOYSA-N
MW411.43 g/mol
LogP4.34
Rot. Bonds2

About 5-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinoline

5-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinoline (PubChem CID 16734816) has the molecular formula C22H20F3N5 and a molecular weight of 411.43 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinoline.

Molecular Properties

Compound Name5-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinoline
PubChem CID16734816
Molecular FormulaC22H20F3N5
Molecular Weight411.43 g/mol
Exact Mass411.17
IUPAC Name5-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinoline
SMILESCN1CCN(c2cc3cnn(-c4cccc(C(F)(F)F)c4)c3c3ccncc23)CC1
InChIInChI=1S/C22H20F3N5/c1-28-7-9-29(10-8-28)20-11-15-13-27-30(21(15)18-5-6-26-14-19(18)20)17-4-2-3-16(12-17)22(23,24)25/h2-6,11-14H,7-10H2,1H3
InChIKeyMHYBRTSBYFGKGB-UHFFFAOYSA-N
XLogP4.34
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinoline?
The IUPAC name of 5-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinoline (CID 16734816) is 5-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinoline.
What is the SMILES notation for 5-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinoline?
The canonical SMILES for 5-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinoline is CN1CCN(c2cc3cnn(-c4cccc(C(F)(F)F)c4)c3c3ccncc23)CC1.
What is the InChIKey of 5-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinoline?
The InChIKey is MHYBRTSBYFGKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5/c1-28-7-9-29(10-8-28)20-11-15-13-27-30(21(15)18-5-6-26-14-19(18)20)17-4-2-3-16(12-17)22(23,24)25/h2-6,11-14H,7-10H2,1H3.
What are the key properties of 5-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinoline?
5-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinoline has a molecular weight of 411.43 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-f]isoquinoline is sourced from PubChem (CID 16734816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).