4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole

C17H25N3O2S — CID 97384259

IUPAC4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole
SMILESCOCCO[C@H]1CCN(Cc2cccs2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C17H25N3O2S/c1-19-12-14(11-18-19)10-16-17(22-8-7-21-2)5-6-20(16)13-15-4-3-9-23-15/h3-4,9,11-12,16-17H,5-8,10,13H2,1-2H3/t16-,17-/m0/s1
InChIKeyNBFMPWOLLNBZBK-IRXDYDNUSA-N
MW335.47 g/mol
LogP2.33
Rot. Bonds8

About 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole

4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole (PubChem CID 97384259) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole
PubChem CID97384259
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole
SMILESCOCCO[C@H]1CCN(Cc2cccs2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C17H25N3O2S/c1-19-12-14(11-18-19)10-16-17(22-8-7-21-2)5-6-20(16)13-15-4-3-9-23-15/h3-4,9,11-12,16-17H,5-8,10,13H2,1-2H3/t16-,17-/m0/s1
InChIKeyNBFMPWOLLNBZBK-IRXDYDNUSA-N
XLogP2.33
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S,3R)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole
CID 97470279
4-[[(2R,3R)-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole
CID 124821987
[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 97470727
4-[[(2R,3R)-1-[(3-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole
CID 124817386
2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole
CID 97470708
3-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
CID 171695847
4-[[(2S,3R)-3-methoxy-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridine
CID 97470361
[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 97470721
(2S,3S)-N-cyclopropyl-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 97392012
3-[[(2R,3R)-3-methoxy-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]pyridine
CID 124817739
4-[[(2S,3S)-3-methoxy-1-(2-pyrrolidin-1-ylethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole
CID 97470685
4-[[(2S,3R)-3-(2-methoxyethoxy)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]pyridine
CID 97470374

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole?
The IUPAC name of 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole (CID 97384259) is 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole.
What is the SMILES notation for 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole?
The canonical SMILES for 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole is COCCO[C@H]1CCN(Cc2cccs2)[C@H]1Cc1cnn(C)c1.
What is the InChIKey of 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole?
The InChIKey is NBFMPWOLLNBZBK-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-19-12-14(11-18-19)10-16-17(22-8-7-21-2)5-6-20(16)13-15-4-3-9-23-15/h3-4,9,11-12,16-17H,5-8,10,13H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole?
4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole has a molecular weight of 335.47 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole is sourced from PubChem (CID 97384259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).