3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

C12H16F3N3O2 — CID 118166854

IUPAC3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
SMILESCC(O)(C(=O)N1CCC(c2ccn[nH]2)CC1)C(F)(F)F
InChIInChI=1S/C12H16F3N3O2/c1-11(20,12(13,14)15)10(19)18-6-3-8(4-7-18)9-2-5-16-17-9/h2,5,8,20H,3-4,6-7H2,1H3,(H,16,17)
InChIKeyVVORNQLMUOXQRZ-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.43
Rot. Bonds2

About 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one (PubChem CID 118166854) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
PubChem CID118166854
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
SMILESCC(O)(C(=O)N1CCC(c2ccn[nH]2)CC1)C(F)(F)F
InChIInChI=1S/C12H16F3N3O2/c1-11(20,12(13,14)15)10(19)18-6-3-8(4-7-18)9-2-5-16-17-9/h2,5,8,20H,3-4,6-7H2,1H3,(H,16,17)
InChIKeyVVORNQLMUOXQRZ-UHFFFAOYSA-N
XLogP1.43
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(7R)-7-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 126527256
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(7S)-7-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 126527165
tert-butyl 3-(1H-pyrazol-3-yl)piperidine-1-carboxylate
CID 63787659
tert-butyl 4-(1H-pyrazol-3-yl)piperidine-1-carboxylate
CID 68817960
2-methyl-1-[4-methyl-4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 73440518
2-hydroxy-1-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 110269011
1-[4-methyl-4-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 118740133
(2S)-1,1,1-trifluoro-3-[4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-2-ol
CID 164631725
3,3,3-Trifluoro-2-hydroxy-2-methyl-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one
CID 118166818
3,3-Difluoro-2-hydroxy-2-methyl-3-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propanoyl fluoride
CID 118166819
(2R)-1-[4-(2-cyclohexylpyrazol-3-yl)piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 118166824
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 118166853

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one (CID 118166854) is 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one is CC(O)(C(=O)N1CCC(c2ccn[nH]2)CC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one?
The InChIKey is VVORNQLMUOXQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-11(20,12(13,14)15)10(19)18-6-3-8(4-7-18)9-2-5-16-17-9/h2,5,8,20H,3-4,6-7H2,1H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one?
3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one has a molecular weight of 291.27 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 118166854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).