3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinolin-5-one

C17H8F3N3O — CID 140994549

IUPAC3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinolin-5-one
SMILESO=C1N=C2C(c3ccc(C(F)(F)F)cc3)=NN=C2c2ccccc21
InChIInChI=1S/C17H8F3N3O/c18-17(19,20)10-7-5-9(6-8-10)13-15-14(23-22-13)11-3-1-2-4-12(11)16(24)21-15/h1-8H
InChIKeyDEVBELQNVWEOOC-UHFFFAOYSA-N
MW327.27 g/mol
LogP3.51
Rot. Bonds1

About 3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinolin-5-one

3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinolin-5-one (PubChem CID 140994549) has the molecular formula C17H8F3N3O and a molecular weight of 327.27 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinolin-5-one.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinolin-5-one
PubChem CID140994549
Molecular FormulaC17H8F3N3O
Molecular Weight327.27 g/mol
Exact Mass327.06
IUPAC Name3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinolin-5-one
SMILESO=C1N=C2C(c3ccc(C(F)(F)F)cc3)=NN=C2c2ccccc21
InChIInChI=1S/C17H8F3N3O/c18-17(19,20)10-7-5-9(6-8-10)13-15-14(23-22-13)11-3-1-2-4-12(11)16(24)21-15/h1-8H
InChIKeyDEVBELQNVWEOOC-UHFFFAOYSA-N
XLogP3.51
TPSA54.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinolin-5-one?
The IUPAC name of 3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinolin-5-one (CID 140994549) is 3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinolin-5-one.
What is the SMILES notation for 3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinolin-5-one?
The canonical SMILES for 3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinolin-5-one is O=C1N=C2C(c3ccc(C(F)(F)F)cc3)=NN=C2c2ccccc21.
What is the InChIKey of 3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinolin-5-one?
The InChIKey is DEVBELQNVWEOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F3N3O/c18-17(19,20)10-7-5-9(6-8-10)13-15-14(23-22-13)11-3-1-2-4-12(11)16(24)21-15/h1-8H.
What are the key properties of 3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinolin-5-one?
3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinolin-5-one has a molecular weight of 327.27 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]isoquinolin-5-one is sourced from PubChem (CID 140994549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).