4-[[(2S,3R)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid

C14H22F3N3O4 — CID 155826950

IUPAC4-[[(2S,3R)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
SMILESCOCCO[C@@H]1CCN[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H21N3O2.C2HF3O2/c1-15-9-10(8-14-15)7-11-12(3-4-13-11)17-6-5-16-2;3-2(4,5)1(6)7/h8-9,11-13H,3-7H2,1-2H3;(H,6,7)/t11-,12+;/m0./s1
InChIKeyLEDKVIKFARCNSP-ZVWHLABXSA-N
MW353.34 g/mol
LogP0.99
Rot. Bonds6

About 4-[[(2S,3R)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid

4-[[(2S,3R)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid (PubChem CID 155826950) has the molecular formula C14H22F3N3O4 and a molecular weight of 353.34 g/mol. Its IUPAC name is 4-[[(2S,3R)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[(2S,3R)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
PubChem CID155826950
Molecular FormulaC14H22F3N3O4
Molecular Weight353.34 g/mol
Exact Mass353.16
IUPAC Name4-[[(2S,3R)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
SMILESCOCCO[C@@H]1CCN[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H21N3O2.C2HF3O2/c1-15-9-10(8-14-15)7-11-12(3-4-13-11)17-6-5-16-2;3-2(4,5)1(6)7/h8-9,11-13H,3-7H2,1-2H3;(H,6,7)/t11-,12+;/m0./s1
InChIKeyLEDKVIKFARCNSP-ZVWHLABXSA-N
XLogP0.99
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[(2S,3R)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid (CID 155826950) is 4-[[(2S,3R)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[(2S,3R)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[(2S,3R)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid is COCCO[C@@H]1CCN[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[(2S,3R)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid?
The InChIKey is LEDKVIKFARCNSP-ZVWHLABXSA-N. The full InChI is InChI=1S/C12H21N3O2.C2HF3O2/c1-15-9-10(8-14-15)7-11-12(3-4-13-11)17-6-5-16-2;3-2(4,5)1(6)7/h8-9,11-13H,3-7H2,1-2H3;(H,6,7)/t11-,12+;/m0./s1.
What are the key properties of 4-[[(2S,3R)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid?
4-[[(2S,3R)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid has a molecular weight of 353.34 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3R)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).