(2S,3S)-3-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,4-dioxane-2-carboxamide

C11H14F3N3O3 — CID 138017659

IUPAC(2S,3S)-3-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,4-dioxane-2-carboxamide
SMILESC[C@@H]1OCCO[C@@H]1C(=O)Nc1cc(C(F)(F)F)nn1C
InChIInChI=1S/C11H14F3N3O3/c1-6-9(20-4-3-19-6)10(18)15-8-5-7(11(12,13)14)16-17(8)2/h5-6,9H,3-4H2,1-2H3,(H,15,18)/t6-,9-/m0/s1
InChIKeyOUMXGMFLLWKYNK-RCOVLWMOSA-N
MW293.25 g/mol
LogP1.18
Rot. Bonds2

About (2S,3S)-3-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,4-dioxane-2-carboxamide

(2S,3S)-3-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,4-dioxane-2-carboxamide (PubChem CID 138017659) has the molecular formula C11H14F3N3O3 and a molecular weight of 293.25 g/mol. Its IUPAC name is (2S,3S)-3-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-3-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,4-dioxane-2-carboxamide
PubChem CID138017659
Molecular FormulaC11H14F3N3O3
Molecular Weight293.25 g/mol
Exact Mass293.10
IUPAC Name(2S,3S)-3-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,4-dioxane-2-carboxamide
SMILESC[C@@H]1OCCO[C@@H]1C(=O)Nc1cc(C(F)(F)F)nn1C
InChIInChI=1S/C11H14F3N3O3/c1-6-9(20-4-3-19-6)10(18)15-8-5-7(11(12,13)14)16-17(8)2/h5-6,9H,3-4H2,1-2H3,(H,15,18)/t6-,9-/m0/s1
InChIKeyOUMXGMFLLWKYNK-RCOVLWMOSA-N
XLogP1.18
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-butan-2-yl-5-methylpyrazol-3-yl)-2-ethoxypropanamide
CID 132304540
(2S,3S)-N-[2,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]-3-methyl-1,4-dioxane-2-carboxamide
CID 136586285
(2S,3S)-N-(1-cyclohexyl-5-methylpyrazol-3-yl)-3-methyl-1,4-dioxane-2-carboxamide
CID 136586420
N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dioxane-2-carboxamide
CID 138008990
2-cyclohexyloxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetamide
CID 138049440
(R)-N-(1,3-dimethyl-1H-pyrazol-5-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 178356656
2-(2-butoxyethoxy)-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 57792185
N-(2,5-dimethylpyrazol-3-yl)-2-[2-(2-methoxyethoxy)ethoxy]acetamide
CID 57792237
2-methoxy-N-(5-methyl-2-propylpyrazol-3-yl)acetamide
CID 39891329
N-(2-ethyl-5-methylpyrazol-3-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 45284658
N-(5-methyl-2-propan-2-ylpyrazol-3-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 45284696
N-(2,5-dimethylpyrazol-3-yl)-1,4-dioxane-2-carboxamide
CID 47178760

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,4-dioxane-2-carboxamide?
The IUPAC name of (2S,3S)-3-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,4-dioxane-2-carboxamide (CID 138017659) is (2S,3S)-3-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for (2S,3S)-3-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for (2S,3S)-3-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,4-dioxane-2-carboxamide is C[C@@H]1OCCO[C@@H]1C(=O)Nc1cc(C(F)(F)F)nn1C.
What is the InChIKey of (2S,3S)-3-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,4-dioxane-2-carboxamide?
The InChIKey is OUMXGMFLLWKYNK-RCOVLWMOSA-N. The full InChI is InChI=1S/C11H14F3N3O3/c1-6-9(20-4-3-19-6)10(18)15-8-5-7(11(12,13)14)16-17(8)2/h5-6,9H,3-4H2,1-2H3,(H,15,18)/t6-,9-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,4-dioxane-2-carboxamide?
(2S,3S)-3-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,4-dioxane-2-carboxamide has a molecular weight of 293.25 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 138017659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).