3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one

C13H18F3N3O2 — CID 118166818

IUPAC3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one
SMILESCn1nccc1C1CCN(C(=O)C(C)(O)C(F)(F)F)CC1
InChIInChI=1S/C13H18F3N3O2/c1-12(21,13(14,15)16)11(20)19-7-4-9(5-8-19)10-3-6-17-18(10)2/h3,6,9,21H,4-5,7-8H2,1-2H3
InChIKeySCKUGFROCNXLIY-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.44
Rot. Bonds2

About 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one

3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 118166818) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one
PubChem CID118166818
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one
SMILESCn1nccc1C1CCN(C(=O)C(C)(O)C(F)(F)F)CC1
InChIInChI=1S/C13H18F3N3O2/c1-12(21,13(14,15)16)11(20)19-7-4-9(5-8-19)10-3-6-17-18(10)2/h3,6,9,21H,4-5,7-8H2,1-2H3
InChIKeySCKUGFROCNXLIY-UHFFFAOYSA-N
XLogP1.44
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one (CID 118166818) is 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one is Cn1nccc1C1CCN(C(=O)C(C)(O)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one?
The InChIKey is SCKUGFROCNXLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-12(21,13(14,15)16)11(20)19-7-4-9(5-8-19)10-3-6-17-18(10)2/h3,6,9,21H,4-5,7-8H2,1-2H3.
What are the key properties of 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one?
3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 305.30 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 118166818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).