[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanone

C14H20F3N3O3 — CID 128984433

IUPAC[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanone
SMILESCOC[C@@H]1C[C@H](OC)CN1C(=O)c1cn(CC(F)(F)F)nc1C
InChIInChI=1S/C14H20F3N3O3/c1-9-12(6-19(18-9)8-14(15,16)17)13(21)20-5-11(23-3)4-10(20)7-22-2/h6,10-11H,4-5,7-8H2,1-3H3/t10-,11-/m0/s1
InChIKeyYQCBDUFKUYJUNV-QWRGUYRKSA-N
MW335.33 g/mol
LogP1.63
Rot. Bonds5

About [(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanone

[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanone (PubChem CID 128984433) has the molecular formula C14H20F3N3O3 and a molecular weight of 335.33 g/mol. Its IUPAC name is [(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanone
PubChem CID128984433
Molecular FormulaC14H20F3N3O3
Molecular Weight335.33 g/mol
Exact Mass335.15
IUPAC Name[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanone
SMILESCOC[C@@H]1C[C@H](OC)CN1C(=O)c1cn(CC(F)(F)F)nc1C
InChIInChI=1S/C14H20F3N3O3/c1-9-12(6-19(18-9)8-14(15,16)17)13(21)20-5-11(23-3)4-10(20)7-22-2/h6,10-11H,4-5,7-8H2,1-3H3/t10-,11-/m0/s1
InChIKeyYQCBDUFKUYJUNV-QWRGUYRKSA-N
XLogP1.63
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanone?
The IUPAC name of [(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanone (CID 128984433) is [(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanone?
The canonical SMILES for [(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanone is COC[C@@H]1C[C@H](OC)CN1C(=O)c1cn(CC(F)(F)F)nc1C.
What is the InChIKey of [(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanone?
The InChIKey is YQCBDUFKUYJUNV-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H20F3N3O3/c1-9-12(6-19(18-9)8-14(15,16)17)13(21)20-5-11(23-3)4-10(20)7-22-2/h6,10-11H,4-5,7-8H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of [(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanone?
[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanone has a molecular weight of 335.33 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 128984433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).