2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole

C17H27N5O2 — CID 97470708

IUPAC2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole
SMILESCOCCO[C@H]1CCN(Cc2nccn2C)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C17H27N5O2/c1-20-7-5-18-17(20)13-22-6-4-16(24-9-8-23-3)15(22)10-14-11-19-21(2)12-14/h5,7,11-12,15-16H,4,6,8-10,13H2,1-3H3/t15-,16-/m0/s1
InChIKeyZCHFHHFOKCAHFJ-HOTGVXAUSA-N
MW333.44 g/mol
LogP1.00
Rot. Bonds8

About 2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole

2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole (PubChem CID 97470708) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole.

Molecular Properties

Compound Name2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole
PubChem CID97470708
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole
SMILESCOCCO[C@H]1CCN(Cc2nccn2C)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C17H27N5O2/c1-20-7-5-18-17(20)13-22-6-4-16(24-9-8-23-3)15(22)10-14-11-19-21(2)12-14/h5,7,11-12,15-16H,4,6,8-10,13H2,1-3H3/t15-,16-/m0/s1
InChIKeyZCHFHHFOKCAHFJ-HOTGVXAUSA-N
XLogP1.00
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole?
The IUPAC name of 2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole (CID 97470708) is 2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole.
What is the SMILES notation for 2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole?
The canonical SMILES for 2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole is COCCO[C@H]1CCN(Cc2nccn2C)[C@H]1Cc1cnn(C)c1.
What is the InChIKey of 2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole?
The InChIKey is ZCHFHHFOKCAHFJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-20-7-5-18-17(20)13-22-6-4-16(24-9-8-23-3)15(22)10-14-11-19-21(2)12-14/h5,7,11-12,15-16H,4,6,8-10,13H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of 2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole?
2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole has a molecular weight of 333.44 g/mol, XLogP of 1.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole is sourced from PubChem (CID 97470708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).