2-(1-adamantyl)-1-pyrazol-1-ylethanone

C15H20N2O — CID 2970441

IUPAC2-(1-adamantyl)-1-pyrazol-1-ylethanone
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)n1cccn1
InChIInChI=1S/C15H20N2O/c18-14(17-3-1-2-16-17)10-15-7-11-4-12(8-15)6-13(5-11)9-15/h1-3,11-13H,4-10H2
InChIKeyDGCNBGAYSXUVOC-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.13
Rot. Bonds2

About 2-(1-adamantyl)-1-pyrazol-1-ylethanone

2-(1-adamantyl)-1-pyrazol-1-ylethanone (PubChem CID 2970441) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-pyrazol-1-ylethanone.

Molecular Properties

Compound Name2-(1-adamantyl)-1-pyrazol-1-ylethanone
PubChem CID2970441
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name2-(1-adamantyl)-1-pyrazol-1-ylethanone
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)n1cccn1
InChIInChI=1S/C15H20N2O/c18-14(17-3-1-2-16-17)10-15-7-11-4-12(8-15)6-13(5-11)9-15/h1-3,11-13H,4-10H2
InChIKeyDGCNBGAYSXUVOC-UHFFFAOYSA-N
XLogP3.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-pyrazol-1-ylethanone?
The IUPAC name of 2-(1-adamantyl)-1-pyrazol-1-ylethanone (CID 2970441) is 2-(1-adamantyl)-1-pyrazol-1-ylethanone.
What is the SMILES notation for 2-(1-adamantyl)-1-pyrazol-1-ylethanone?
The canonical SMILES for 2-(1-adamantyl)-1-pyrazol-1-ylethanone is O=C(CC12CC3CC(CC(C3)C1)C2)n1cccn1.
What is the InChIKey of 2-(1-adamantyl)-1-pyrazol-1-ylethanone?
The InChIKey is DGCNBGAYSXUVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c18-14(17-3-1-2-16-17)10-15-7-11-4-12(8-15)6-13(5-11)9-15/h1-3,11-13H,4-10H2.
What are the key properties of 2-(1-adamantyl)-1-pyrazol-1-ylethanone?
2-(1-adamantyl)-1-pyrazol-1-ylethanone has a molecular weight of 244.34 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-pyrazol-1-ylethanone is sourced from PubChem (CID 2970441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).