2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]ethanone

C18H29N3O2 — CID 86283835

IUPAC2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]ethanone
SMILESC=CCC1(CO)CCCN(C(=O)Cn2nc(C)c(CC)c2C)C1
InChIInChI=1S/C18H29N3O2/c1-5-8-18(13-22)9-7-10-20(12-18)17(23)11-21-15(4)16(6-2)14(3)19-21/h5,22H,1,6-13H2,2-4H3
InChIKeyDCRPUHZMSHJSSS-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.24
Rot. Bonds6

About 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]ethanone

2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]ethanone (PubChem CID 86283835) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]ethanone
PubChem CID86283835
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]ethanone
SMILESC=CCC1(CO)CCCN(C(=O)Cn2nc(C)c(CC)c2C)C1
InChIInChI=1S/C18H29N3O2/c1-5-8-18(13-22)9-7-10-20(12-18)17(23)11-21-15(4)16(6-2)14(3)19-21/h5,22H,1,6-13H2,2-4H3
InChIKeyDCRPUHZMSHJSSS-UHFFFAOYSA-N
XLogP2.24
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]ethanone (CID 86283835) is 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]ethanone is C=CCC1(CO)CCCN(C(=O)Cn2nc(C)c(CC)c2C)C1.
What is the InChIKey of 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]ethanone?
The InChIKey is DCRPUHZMSHJSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-5-8-18(13-22)9-7-10-20(12-18)17(23)11-21-15(4)16(6-2)14(3)19-21/h5,22H,1,6-13H2,2-4H3.
What are the key properties of 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]ethanone?
2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]ethanone has a molecular weight of 319.45 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]ethanone is sourced from PubChem (CID 86283835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).