5-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinoline

C26H20F3N3O — CID 70345399

IUPAC5-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinoline
SMILESCOc1ccc(CCc2nc3cn(-c4ccc(C(F)(F)F)cc4)nc3c3ccccc23)cc1
InChIInChI=1S/C26H20F3N3O/c1-33-20-13-6-17(7-14-20)8-15-23-21-4-2-3-5-22(21)25-24(30-23)16-32(31-25)19-11-9-18(10-12-19)26(27,28)29/h2-7,9-14,16H,8,15H2,1H3
InChIKeyBYSDXCPKEFLOSW-UHFFFAOYSA-N
MW447.46 g/mol
LogP6.39
Rot. Bonds5

About 5-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinoline

5-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinoline (PubChem CID 70345399) has the molecular formula C26H20F3N3O and a molecular weight of 447.46 g/mol. Its IUPAC name is 5-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinoline.

Molecular Properties

Compound Name5-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinoline
PubChem CID70345399
Molecular FormulaC26H20F3N3O
Molecular Weight447.46 g/mol
Exact Mass447.16
IUPAC Name5-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinoline
SMILESCOc1ccc(CCc2nc3cn(-c4ccc(C(F)(F)F)cc4)nc3c3ccccc23)cc1
InChIInChI=1S/C26H20F3N3O/c1-33-20-13-6-17(7-14-20)8-15-23-21-4-2-3-5-22(21)25-24(30-23)16-32(31-25)19-11-9-18(10-12-19)26(27,28)29/h2-7,9-14,16H,8,15H2,1H3
InChIKeyBYSDXCPKEFLOSW-UHFFFAOYSA-N
XLogP6.39
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinoline?
The IUPAC name of 5-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinoline (CID 70345399) is 5-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinoline.
What is the SMILES notation for 5-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinoline?
The canonical SMILES for 5-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinoline is COc1ccc(CCc2nc3cn(-c4ccc(C(F)(F)F)cc4)nc3c3ccccc23)cc1.
What is the InChIKey of 5-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinoline?
The InChIKey is BYSDXCPKEFLOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O/c1-33-20-13-6-17(7-14-20)8-15-23-21-4-2-3-5-22(21)25-24(30-23)16-32(31-25)19-11-9-18(10-12-19)26(27,28)29/h2-7,9-14,16H,8,15H2,1H3.
What are the key properties of 5-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinoline?
5-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinoline has a molecular weight of 447.46 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinoline is sourced from PubChem (CID 70345399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).