5-phenyl-2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4H-pyrazol-3-one

C18H20F3N3O2 — CID 56946373

IUPAC5-phenyl-2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4H-pyrazol-3-one
SMILESO=C(CCC(F)(F)F)N1CCC(N2N=C(c3ccccc3)CC2=O)CC1
InChIInChI=1S/C18H20F3N3O2/c19-18(20,21)9-6-16(25)23-10-7-14(8-11-23)24-17(26)12-15(22-24)13-4-2-1-3-5-13/h1-5,14H,6-12H2
InChIKeyUBANYYOBAAHMCW-UHFFFAOYSA-N
MW367.37 g/mol
LogP2.96
Rot. Bonds4

About 5-phenyl-2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4H-pyrazol-3-one

5-phenyl-2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4H-pyrazol-3-one (PubChem CID 56946373) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 5-phenyl-2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-phenyl-2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4H-pyrazol-3-one
PubChem CID56946373
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name5-phenyl-2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4H-pyrazol-3-one
SMILESO=C(CCC(F)(F)F)N1CCC(N2N=C(c3ccccc3)CC2=O)CC1
InChIInChI=1S/C18H20F3N3O2/c19-18(20,21)9-6-16(25)23-10-7-14(8-11-23)24-17(26)12-15(22-24)13-4-2-1-3-5-13/h1-5,14H,6-12H2
InChIKeyUBANYYOBAAHMCW-UHFFFAOYSA-N
XLogP2.96
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4H-pyrazol-3-one?
The IUPAC name of 5-phenyl-2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4H-pyrazol-3-one (CID 56946373) is 5-phenyl-2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4H-pyrazol-3-one.
What is the SMILES notation for 5-phenyl-2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4H-pyrazol-3-one?
The canonical SMILES for 5-phenyl-2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4H-pyrazol-3-one is O=C(CCC(F)(F)F)N1CCC(N2N=C(c3ccccc3)CC2=O)CC1.
What is the InChIKey of 5-phenyl-2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4H-pyrazol-3-one?
The InChIKey is UBANYYOBAAHMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c19-18(20,21)9-6-16(25)23-10-7-14(8-11-23)24-17(26)12-15(22-24)13-4-2-1-3-5-13/h1-5,14H,6-12H2.
What are the key properties of 5-phenyl-2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4H-pyrazol-3-one?
5-phenyl-2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4H-pyrazol-3-one has a molecular weight of 367.37 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4H-pyrazol-3-one is sourced from PubChem (CID 56946373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).