1-pentyl-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one

C20H19F3N2O — CID 46935468

IUPAC1-pentyl-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one
SMILESCCCCCn1nc(-c2cccc(C(F)(F)F)c2)c(=O)c2ccccc21
InChIInChI=1S/C20H19F3N2O/c1-2-3-6-12-25-17-11-5-4-10-16(17)19(26)18(24-25)14-8-7-9-15(13-14)20(21,22)23/h4-5,7-11,13H,2-3,6,12H2,1H3
InChIKeyNINXGJICJUZSDB-UHFFFAOYSA-N
MW360.38 g/mol
LogP5.27
Rot. Bonds5

About 1-pentyl-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one

1-pentyl-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one (PubChem CID 46935468) has the molecular formula C20H19F3N2O and a molecular weight of 360.38 g/mol. Its IUPAC name is 1-pentyl-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one.

Molecular Properties

Compound Name1-pentyl-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one
PubChem CID46935468
Molecular FormulaC20H19F3N2O
Molecular Weight360.38 g/mol
Exact Mass360.14
IUPAC Name1-pentyl-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one
SMILESCCCCCn1nc(-c2cccc(C(F)(F)F)c2)c(=O)c2ccccc21
InChIInChI=1S/C20H19F3N2O/c1-2-3-6-12-25-17-11-5-4-10-16(17)19(26)18(24-25)14-8-7-9-15(13-14)20(21,22)23/h4-5,7-11,13H,2-3,6,12H2,1H3
InChIKeyNINXGJICJUZSDB-UHFFFAOYSA-N
XLogP5.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.38
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-pentyl-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one?
The IUPAC name of 1-pentyl-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one (CID 46935468) is 1-pentyl-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one.
What is the SMILES notation for 1-pentyl-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one?
The canonical SMILES for 1-pentyl-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one is CCCCCn1nc(-c2cccc(C(F)(F)F)c2)c(=O)c2ccccc21.
What is the InChIKey of 1-pentyl-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one?
The InChIKey is NINXGJICJUZSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O/c1-2-3-6-12-25-17-11-5-4-10-16(17)19(26)18(24-25)14-8-7-9-15(13-14)20(21,22)23/h4-5,7-11,13H,2-3,6,12H2,1H3.
What are the key properties of 1-pentyl-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one?
1-pentyl-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one has a molecular weight of 360.38 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-[3-(trifluoromethyl)phenyl]cinnolin-4-one is sourced from PubChem (CID 46935468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).