2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone

C18H31N3O3 — CID 72871937

IUPAC2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone
SMILESCCc1c(C)nn(CC(=O)N2CC[C@@](O)(CCOC)[C@H](C)C2)c1C
InChIInChI=1S/C18H31N3O3/c1-6-16-14(3)19-21(15(16)4)12-17(22)20-9-7-18(23,8-10-24-5)13(2)11-20/h13,23H,6-12H2,1-5H3/t13-,18-/m1/s1
InChIKeyRZZZJNGVAHVSHK-FZKQIMNGSA-N
MW337.46 g/mol
LogP1.70
Rot. Bonds6

About 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone

2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone (PubChem CID 72871937) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone
PubChem CID72871937
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Name2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone
SMILESCCc1c(C)nn(CC(=O)N2CC[C@@](O)(CCOC)[C@H](C)C2)c1C
InChIInChI=1S/C18H31N3O3/c1-6-16-14(3)19-21(15(16)4)12-17(22)20-9-7-18(23,8-10-24-5)13(2)11-20/h13,23H,6-12H2,1-5H3/t13-,18-/m1/s1
InChIKeyRZZZJNGVAHVSHK-FZKQIMNGSA-N
XLogP1.70
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone (CID 72871937) is 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone is CCc1c(C)nn(CC(=O)N2CC[C@@](O)(CCOC)[C@H](C)C2)c1C.
What is the InChIKey of 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone?
The InChIKey is RZZZJNGVAHVSHK-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-6-16-14(3)19-21(15(16)4)12-17(22)20-9-7-18(23,8-10-24-5)13(2)11-20/h13,23H,6-12H2,1-5H3/t13-,18-/m1/s1.
What are the key properties of 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone?
2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone has a molecular weight of 337.46 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 72871937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).