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

C18H29N3O2 — CID 72852825

IUPAC4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]butan-1-one
SMILESC=CCC1(CO)CCCN(C(=O)CCCn2nc(C)cc2C)C1
InChIInChI=1S/C18H29N3O2/c1-4-8-18(14-22)9-6-10-20(13-18)17(23)7-5-11-21-16(3)12-15(2)19-21/h4,12,22H,1,5-11,13-14H2,2-3H3
InChIKeyDXSIRNMRWZDGLE-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.46
Rot. Bonds7

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

4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]butan-1-one (PubChem CID 72852825) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]butan-1-one
PubChem CID72852825
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]butan-1-one
SMILESC=CCC1(CO)CCCN(C(=O)CCCn2nc(C)cc2C)C1
InChIInChI=1S/C18H29N3O2/c1-4-8-18(14-22)9-6-10-20(13-18)17(23)7-5-11-21-16(3)12-15(2)19-21/h4,12,22H,1,5-11,13-14H2,2-3H3
InChIKeyDXSIRNMRWZDGLE-UHFFFAOYSA-N
XLogP2.46
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.46
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 4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]butan-1-one?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]butan-1-one (CID 72852825) is 4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]butan-1-one is C=CCC1(CO)CCCN(C(=O)CCCn2nc(C)cc2C)C1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]butan-1-one?
The InChIKey is DXSIRNMRWZDGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-4-8-18(14-22)9-6-10-20(13-18)17(23)7-5-11-21-16(3)12-15(2)19-21/h4,12,22H,1,5-11,13-14H2,2-3H3.
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]butan-1-one?
4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]butan-1-one has a molecular weight of 319.45 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]butan-1-one is sourced from PubChem (CID 72852825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).