5-pentyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinolin-3-one

C22H20F3N3O — CID 118735109

IUPAC5-pentyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinolin-3-one
SMILESCCCCCn1cc2c(=O)n(-c3cccc(C(F)(F)F)c3)nc-2c2ccccc21
InChIInChI=1S/C22H20F3N3O/c1-2-3-6-12-27-14-18-20(17-10-4-5-11-19(17)27)26-28(21(18)29)16-9-7-8-15(13-16)22(23,24)25/h4-5,7-11,13-14H,2-3,6,12H2,1H3
InChIKeyVFJZDIRZVHSZCL-UHFFFAOYSA-N
MW399.42 g/mol
LogP5.50
Rot. Bonds5

About 5-pentyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinolin-3-one

5-pentyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinolin-3-one (PubChem CID 118735109) has the molecular formula C22H20F3N3O and a molecular weight of 399.42 g/mol. Its IUPAC name is 5-pentyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinolin-3-one.

Molecular Properties

Compound Name5-pentyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinolin-3-one
PubChem CID118735109
Molecular FormulaC22H20F3N3O
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name5-pentyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinolin-3-one
SMILESCCCCCn1cc2c(=O)n(-c3cccc(C(F)(F)F)c3)nc-2c2ccccc21
InChIInChI=1S/C22H20F3N3O/c1-2-3-6-12-27-14-18-20(17-10-4-5-11-19(17)27)26-28(21(18)29)16-9-7-8-15(13-16)22(23,24)25/h4-5,7-11,13-14H,2-3,6,12H2,1H3
InChIKeyVFJZDIRZVHSZCL-UHFFFAOYSA-N
XLogP5.50
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-pentyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinolin-3-one?
The IUPAC name of 5-pentyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinolin-3-one (CID 118735109) is 5-pentyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinolin-3-one.
What is the SMILES notation for 5-pentyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinolin-3-one?
The canonical SMILES for 5-pentyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinolin-3-one is CCCCCn1cc2c(=O)n(-c3cccc(C(F)(F)F)c3)nc-2c2ccccc21.
What is the InChIKey of 5-pentyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinolin-3-one?
The InChIKey is VFJZDIRZVHSZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O/c1-2-3-6-12-27-14-18-20(17-10-4-5-11-19(17)27)26-28(21(18)29)16-9-7-8-15(13-16)22(23,24)25/h4-5,7-11,13-14H,2-3,6,12H2,1H3.
What are the key properties of 5-pentyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinolin-3-one?
5-pentyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinolin-3-one has a molecular weight of 399.42 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c]quinolin-3-one is sourced from PubChem (CID 118735109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).