3,3,3-trifluoro-1-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]propan-1-one

C15H21F3N4O2 — CID 51099287

IUPAC3,3,3-trifluoro-1-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]propan-1-one
SMILESCc1nn(C)c(C)c1CC(=O)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C15H21F3N4O2/c1-10-12(11(2)20(3)19-10)8-13(23)21-4-6-22(7-5-21)14(24)9-15(16,17)18/h4-9H2,1-3H3
InChIKeyOCFBQEOFNFYTHD-UHFFFAOYSA-N
MW346.35 g/mol
LogP1.20
Rot. Bonds3

About 3,3,3-trifluoro-1-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]propan-1-one

3,3,3-trifluoro-1-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]propan-1-one (PubChem CID 51099287) has the molecular formula C15H21F3N4O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]propan-1-one
PubChem CID51099287
Molecular FormulaC15H21F3N4O2
Molecular Weight346.35 g/mol
Exact Mass346.16
IUPAC Name3,3,3-trifluoro-1-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]propan-1-one
SMILESCc1nn(C)c(C)c1CC(=O)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C15H21F3N4O2/c1-10-12(11(2)20(3)19-10)8-13(23)21-4-6-22(7-5-21)14(24)9-15(16,17)18/h4-9H2,1-3H3
InChIKeyOCFBQEOFNFYTHD-UHFFFAOYSA-N
XLogP1.20
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]propan-1-one (CID 51099287) is 3,3,3-trifluoro-1-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]propan-1-one is Cc1nn(C)c(C)c1CC(=O)N1CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-1-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]propan-1-one?
The InChIKey is OCFBQEOFNFYTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O2/c1-10-12(11(2)20(3)19-10)8-13(23)21-4-6-22(7-5-21)14(24)9-15(16,17)18/h4-9H2,1-3H3.
What are the key properties of 3,3,3-trifluoro-1-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]propan-1-one has a molecular weight of 346.35 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 51099287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).