[1-methyl-4-[(1-methylpyrazol-4-yl)amino]-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate

C12H15F3N4O3 — CID 155753303

IUPAC[1-methyl-4-[(1-methylpyrazol-4-yl)amino]-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate
SMILESCN1CCC(Nc2cnn(C)c2)C(OC(=O)C(F)(F)F)C1=O
InChIInChI=1S/C12H15F3N4O3/c1-18-4-3-8(17-7-5-16-19(2)6-7)9(10(18)20)22-11(21)12(13,14)15/h5-6,8-9,17H,3-4H2,1-2H3
InChIKeyYDRRDWRKAYGLMW-UHFFFAOYSA-N
MW320.27 g/mol
LogP0.54
Rot. Bonds3

About [1-methyl-4-[(1-methylpyrazol-4-yl)amino]-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate

[1-methyl-4-[(1-methylpyrazol-4-yl)amino]-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 155753303) has the molecular formula C12H15F3N4O3 and a molecular weight of 320.27 g/mol. Its IUPAC name is [1-methyl-4-[(1-methylpyrazol-4-yl)amino]-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-methyl-4-[(1-methylpyrazol-4-yl)amino]-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate
PubChem CID155753303
Molecular FormulaC12H15F3N4O3
Molecular Weight320.27 g/mol
Exact Mass320.11
IUPAC Name[1-methyl-4-[(1-methylpyrazol-4-yl)amino]-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate
SMILESCN1CCC(Nc2cnn(C)c2)C(OC(=O)C(F)(F)F)C1=O
InChIInChI=1S/C12H15F3N4O3/c1-18-4-3-8(17-7-5-16-19(2)6-7)9(10(18)20)22-11(21)12(13,14)15/h5-6,8-9,17H,3-4H2,1-2H3
InChIKeyYDRRDWRKAYGLMW-UHFFFAOYSA-N
XLogP0.54
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-[(1-methylpyrazol-4-yl)amino]-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-methyl-4-[(1-methylpyrazol-4-yl)amino]-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate (CID 155753303) is [1-methyl-4-[(1-methylpyrazol-4-yl)amino]-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-methyl-4-[(1-methylpyrazol-4-yl)amino]-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-methyl-4-[(1-methylpyrazol-4-yl)amino]-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate is CN1CCC(Nc2cnn(C)c2)C(OC(=O)C(F)(F)F)C1=O.
What is the InChIKey of [1-methyl-4-[(1-methylpyrazol-4-yl)amino]-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is YDRRDWRKAYGLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O3/c1-18-4-3-8(17-7-5-16-19(2)6-7)9(10(18)20)22-11(21)12(13,14)15/h5-6,8-9,17H,3-4H2,1-2H3.
What are the key properties of [1-methyl-4-[(1-methylpyrazol-4-yl)amino]-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate?
[1-methyl-4-[(1-methylpyrazol-4-yl)amino]-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 320.27 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-[(1-methylpyrazol-4-yl)amino]-2-oxopiperidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155753303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).