1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone

C17H30N4O3 — CID 70723245

IUPAC1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)N2C[C@@H](CN(C)CCO)[C@@H](CO)C2)c(C)c1C
InChIInChI=1S/C17H30N4O3/c1-12-13(2)18-21(14(12)3)10-17(24)20-8-15(16(9-20)11-23)7-19(4)5-6-22/h15-16,22-23H,5-11H2,1-4H3/t15-,16-/m1/s1
InChIKeyWAINJUSCFUJTAF-HZPDHXFCSA-N
MW338.45 g/mol
LogP-0.20
Rot. Bonds7

About 1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone

1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone (PubChem CID 70723245) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone
PubChem CID70723245
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Name1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)N2C[C@@H](CN(C)CCO)[C@@H](CO)C2)c(C)c1C
InChIInChI=1S/C17H30N4O3/c1-12-13(2)18-21(14(12)3)10-17(24)20-8-15(16(9-20)11-23)7-19(4)5-6-22/h15-16,22-23H,5-11H2,1-4H3/t15-,16-/m1/s1
InChIKeyWAINJUSCFUJTAF-HZPDHXFCSA-N
XLogP-0.20
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone (CID 70723245) is 1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone is Cc1nn(CC(=O)N2C[C@@H](CN(C)CCO)[C@@H](CO)C2)c(C)c1C.
What is the InChIKey of 1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone?
The InChIKey is WAINJUSCFUJTAF-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-12-13(2)18-21(14(12)3)10-17(24)20-8-15(16(9-20)11-23)7-19(4)5-6-22/h15-16,22-23H,5-11H2,1-4H3/t15-,16-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone?
1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone has a molecular weight of 338.45 g/mol, XLogP of -0.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 70723245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).