3-(1-adamantyl)-N-(1-methylpyrazol-3-yl)but-2-enamide

C18H25N3O — CID 52531255

IUPAC3-(1-adamantyl)-N-(1-methylpyrazol-3-yl)but-2-enamide
SMILESCC(=CC(=O)Nc1ccn(C)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H25N3O/c1-12(5-17(22)19-16-3-4-21(2)20-16)18-9-13-6-14(10-18)8-15(7-13)11-18/h3-5,13-15H,6-11H2,1-2H3,(H,19,20,22)
InChIKeyQWMZQLKKVREDJK-UHFFFAOYSA-N
MW299.42 g/mol
LogP3.52
Rot. Bonds3

About 3-(1-adamantyl)-N-(1-methylpyrazol-3-yl)but-2-enamide

3-(1-adamantyl)-N-(1-methylpyrazol-3-yl)but-2-enamide (PubChem CID 52531255) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-(1-methylpyrazol-3-yl)but-2-enamide.

Molecular Properties

Compound Name3-(1-adamantyl)-N-(1-methylpyrazol-3-yl)but-2-enamide
PubChem CID52531255
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name3-(1-adamantyl)-N-(1-methylpyrazol-3-yl)but-2-enamide
SMILESCC(=CC(=O)Nc1ccn(C)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H25N3O/c1-12(5-17(22)19-16-3-4-21(2)20-16)18-9-13-6-14(10-18)8-15(7-13)11-18/h3-5,13-15H,6-11H2,1-2H3,(H,19,20,22)
InChIKeyQWMZQLKKVREDJK-UHFFFAOYSA-N
XLogP3.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-N-(1-methylpyrazol-3-yl)but-2-enamide?
The IUPAC name of 3-(1-adamantyl)-N-(1-methylpyrazol-3-yl)but-2-enamide (CID 52531255) is 3-(1-adamantyl)-N-(1-methylpyrazol-3-yl)but-2-enamide.
What is the SMILES notation for 3-(1-adamantyl)-N-(1-methylpyrazol-3-yl)but-2-enamide?
The canonical SMILES for 3-(1-adamantyl)-N-(1-methylpyrazol-3-yl)but-2-enamide is CC(=CC(=O)Nc1ccn(C)n1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-N-(1-methylpyrazol-3-yl)but-2-enamide?
The InChIKey is QWMZQLKKVREDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-12(5-17(22)19-16-3-4-21(2)20-16)18-9-13-6-14(10-18)8-15(7-13)11-18/h3-5,13-15H,6-11H2,1-2H3,(H,19,20,22).
What are the key properties of 3-(1-adamantyl)-N-(1-methylpyrazol-3-yl)but-2-enamide?
3-(1-adamantyl)-N-(1-methylpyrazol-3-yl)but-2-enamide has a molecular weight of 299.42 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-N-(1-methylpyrazol-3-yl)but-2-enamide is sourced from PubChem (CID 52531255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).