1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one

C18H29N3O — CID 72880131

IUPAC1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one
SMILESCC(C)=CCCC1(C)CCC(=O)N(Cc2cnn(C)c2C)C1
InChIInChI=1S/C18H29N3O/c1-14(2)7-6-9-18(4)10-8-17(22)21(13-18)12-16-11-19-20(5)15(16)3/h7,11H,6,8-10,12-13H2,1-5H3
InChIKeyILRDVSKNWUXTIE-UHFFFAOYSA-N
MW303.45 g/mol
LogP3.60
Rot. Bonds5

About 1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one

1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one (PubChem CID 72880131) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one.

Molecular Properties

Compound Name1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one
PubChem CID72880131
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one
SMILESCC(C)=CCCC1(C)CCC(=O)N(Cc2cnn(C)c2C)C1
InChIInChI=1S/C18H29N3O/c1-14(2)7-6-9-18(4)10-8-17(22)21(13-18)12-16-11-19-20(5)15(16)3/h7,11H,6,8-10,12-13H2,1-5H3
InChIKeyILRDVSKNWUXTIE-UHFFFAOYSA-N
XLogP3.60
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one?
The IUPAC name of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one (CID 72880131) is 1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one.
What is the SMILES notation for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one?
The canonical SMILES for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one is CC(C)=CCCC1(C)CCC(=O)N(Cc2cnn(C)c2C)C1.
What is the InChIKey of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one?
The InChIKey is ILRDVSKNWUXTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-14(2)7-6-9-18(4)10-8-17(22)21(13-18)12-16-11-19-20(5)15(16)3/h7,11H,6,8-10,12-13H2,1-5H3.
What are the key properties of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one?
1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one has a molecular weight of 303.45 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one is sourced from PubChem (CID 72880131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).