1-methyl-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid

C17H21F3N4O3 — CID 171673166

IUPAC1-methyl-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(CNC2CCc3c(ccc(=O)n3C)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N4O.C2HF3O2/c1-18-10-11(9-17-18)8-16-13-4-5-14-12(7-13)3-6-15(20)19(14)2;3-2(4,5)1(6)7/h3,6,9-10,13,16H,4-5,7-8H2,1-2H3;(H,6,7)
InChIKeyRLFJJROQCWRUKL-UHFFFAOYSA-N
MW386.37 g/mol
LogP1.40
Rot. Bonds3

About 1-methyl-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid

1-methyl-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 171673166) has the molecular formula C17H21F3N4O3 and a molecular weight of 386.37 g/mol. Its IUPAC name is 1-methyl-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
PubChem CID171673166
Molecular FormulaC17H21F3N4O3
Molecular Weight386.37 g/mol
Exact Mass386.16
IUPAC Name1-methyl-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(CNC2CCc3c(ccc(=O)n3C)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N4O.C2HF3O2/c1-18-10-11(9-17-18)8-16-13-4-5-14-12(7-13)3-6-15(20)19(14)2;3-2(4,5)1(6)7/h3,6,9-10,13,16H,4-5,7-8H2,1-2H3;(H,6,7)
InChIKeyRLFJJROQCWRUKL-UHFFFAOYSA-N
XLogP1.40
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid (CID 171673166) is 1-methyl-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid is Cn1cc(CNC2CCc3c(ccc(=O)n3C)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is RLFJJROQCWRUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O.C2HF3O2/c1-18-10-11(9-17-18)8-16-13-4-5-14-12(7-13)3-6-15(20)19(14)2;3-2(4,5)1(6)7/h3,6,9-10,13,16H,4-5,7-8H2,1-2H3;(H,6,7).
What are the key properties of 1-methyl-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid?
1-methyl-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 386.37 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[(1-methylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydroquinolin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171673166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).