[4-(2-methylpyrazol-3-yl)piperidin-1-yl] 2,2,2-trifluoroacetate

C11H14F3N3O2 — CID 69444561

IUPAC[4-(2-methylpyrazol-3-yl)piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCn1nccc1C1CCN(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H14F3N3O2/c1-16-9(2-5-15-16)8-3-6-17(7-4-8)19-10(18)11(12,13)14/h2,5,8H,3-4,6-7H2,1H3
InChIKeyDTVRPKGSOGHBKV-UHFFFAOYSA-N
MW277.25 g/mol
LogP1.62
Rot. Bonds2

About [4-(2-methylpyrazol-3-yl)piperidin-1-yl] 2,2,2-trifluoroacetate

[4-(2-methylpyrazol-3-yl)piperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 69444561) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is [4-(2-methylpyrazol-3-yl)piperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(2-methylpyrazol-3-yl)piperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID69444561
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name[4-(2-methylpyrazol-3-yl)piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCn1nccc1C1CCN(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H14F3N3O2/c1-16-9(2-5-15-16)8-3-6-17(7-4-8)19-10(18)11(12,13)14/h2,5,8H,3-4,6-7H2,1H3
InChIKeyDTVRPKGSOGHBKV-UHFFFAOYSA-N
XLogP1.62
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-Butyl 4-(1-methyl-1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 91604925
3,3,3-trifluoro-1-(3-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl)propan-1-one
CID 121021048
1-(2,2-Difluoropropyl)-5-propan-2-ylpyrazole
CID 58029682
1-(2,2-Difluoroethyl)-3-propan-2-ylpyrazole
CID 58029751
3-Propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole
CID 68165868
4-(2-Methyl-2h-pyrazol-3-yl)piperidine trifluoroacetic acid salt
CID 69444558
5-Propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole
CID 89663559
1-(Difluoromethyl)-3-(2-methylpropyl)pyrazole
CID 90140884
3,3-Difluoro-2-hydroxy-2-methyl-3-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propanoyl fluoride
CID 118166819
2,2,2-Trifluoro-1-[4-[1-(2-methylpropyl)pyrazol-3-yl]piperidin-1-yl]ethanone
CID 130387987
2,2,2-Trifluoro-1-[4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone
CID 130388015
2,2,2-trifluoro-1-[(3S,4S)-3-methyl-4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone
CID 130388040

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpyrazol-3-yl)piperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-(2-methylpyrazol-3-yl)piperidin-1-yl] 2,2,2-trifluoroacetate (CID 69444561) is [4-(2-methylpyrazol-3-yl)piperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(2-methylpyrazol-3-yl)piperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-(2-methylpyrazol-3-yl)piperidin-1-yl] 2,2,2-trifluoroacetate is Cn1nccc1C1CCN(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [4-(2-methylpyrazol-3-yl)piperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is DTVRPKGSOGHBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-16-9(2-5-15-16)8-3-6-17(7-4-8)19-10(18)11(12,13)14/h2,5,8H,3-4,6-7H2,1H3.
What are the key properties of [4-(2-methylpyrazol-3-yl)piperidin-1-yl] 2,2,2-trifluoroacetate?
[4-(2-methylpyrazol-3-yl)piperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 277.25 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpyrazol-3-yl)piperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69444561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).