2-[[(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole

C16H25N5O — CID 97470689

IUPAC2-[[(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole
SMILESCCO[C@@H]1CCN(Cc2nccn2C)[C@@H]1Cc1cnn(C)c1
InChIInChI=1S/C16H25N5O/c1-4-22-15-5-7-21(12-16-17-6-8-19(16)2)14(15)9-13-10-18-20(3)11-13/h6,8,10-11,14-15H,4-5,7,9,12H2,1-3H3/t14-,15-/m1/s1
InChIKeyDUMWYKBFFFNHAL-HUUCEWRRSA-N
MW303.41 g/mol
LogP1.38
Rot. Bonds6

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

2-[[(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole (PubChem CID 97470689) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-[[(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole.

Molecular Properties

Compound Name2-[[(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole
PubChem CID97470689
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC Name2-[[(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole
SMILESCCO[C@@H]1CCN(Cc2nccn2C)[C@@H]1Cc1cnn(C)c1
InChIInChI=1S/C16H25N5O/c1-4-22-15-5-7-21(12-16-17-6-8-19(16)2)14(15)9-13-10-18-20(3)11-13/h6,8,10-11,14-15H,4-5,7,9,12H2,1-3H3/t14-,15-/m1/s1
InChIKeyDUMWYKBFFFNHAL-HUUCEWRRSA-N
XLogP1.38
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole?
The IUPAC name of 2-[[(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole (CID 97470689) is 2-[[(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole.
What is the SMILES notation for 2-[[(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole?
The canonical SMILES for 2-[[(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole is CCO[C@@H]1CCN(Cc2nccn2C)[C@@H]1Cc1cnn(C)c1.
What is the InChIKey of 2-[[(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole?
The InChIKey is DUMWYKBFFFNHAL-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H25N5O/c1-4-22-15-5-7-21(12-16-17-6-8-19(16)2)14(15)9-13-10-18-20(3)11-13/h6,8,10-11,14-15H,4-5,7,9,12H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of 2-[[(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole?
2-[[(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole has a molecular weight of 303.41 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole is sourced from PubChem (CID 97470689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).