3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]-1H-quinolin-2-one

C16H15F3N4O — CID 166249736

IUPAC3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]-1H-quinolin-2-one
SMILESO=c1[nH]c2ccccc2cc1CNCCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C16H15F3N4O/c17-16(18,19)14-5-7-23(22-14)8-6-20-10-12-9-11-3-1-2-4-13(11)21-15(12)24/h1-5,7,9,20H,6,8,10H2,(H,21,24)
InChIKeyQEZOEMUVTKAKJG-UHFFFAOYSA-N
MW336.32 g/mol
LogP2.53
Rot. Bonds5

About 3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]-1H-quinolin-2-one

3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]-1H-quinolin-2-one (PubChem CID 166249736) has the molecular formula C16H15F3N4O and a molecular weight of 336.32 g/mol. Its IUPAC name is 3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]-1H-quinolin-2-one
PubChem CID166249736
Molecular FormulaC16H15F3N4O
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC Name3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]-1H-quinolin-2-one
SMILESO=c1[nH]c2ccccc2cc1CNCCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C16H15F3N4O/c17-16(18,19)14-5-7-23(22-14)8-6-20-10-12-9-11-3-1-2-4-13(11)21-15(12)24/h1-5,7,9,20H,6,8,10H2,(H,21,24)
InChIKeyQEZOEMUVTKAKJG-UHFFFAOYSA-N
XLogP2.53
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 52.53
H-Bond Donors ≤ 52
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 3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]-1H-quinolin-2-one?
The IUPAC name of 3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]-1H-quinolin-2-one (CID 166249736) is 3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]-1H-quinolin-2-one is O=c1[nH]c2ccccc2cc1CNCCn1ccc(C(F)(F)F)n1.
What is the InChIKey of 3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]-1H-quinolin-2-one?
The InChIKey is QEZOEMUVTKAKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O/c17-16(18,19)14-5-7-23(22-14)8-6-20-10-12-9-11-3-1-2-4-13(11)21-15(12)24/h1-5,7,9,20H,6,8,10H2,(H,21,24).
What are the key properties of 3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]-1H-quinolin-2-one?
3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]-1H-quinolin-2-one has a molecular weight of 336.32 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]ethylamino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 166249736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).