2-(1-adamantyl)-1-(4-methylpyrazol-1-yl)ethanone

C16H22N2O — CID 4769290

IUPAC2-(1-adamantyl)-1-(4-methylpyrazol-1-yl)ethanone
SMILESCc1cnn(C(=O)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C16H22N2O/c1-11-9-17-18(10-11)15(19)8-16-5-12-2-13(6-16)4-14(3-12)7-16/h9-10,12-14H,2-8H2,1H3
InChIKeyNFBJEMJQNDFJRK-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.44
Rot. Bonds2

About 2-(1-adamantyl)-1-(4-methylpyrazol-1-yl)ethanone

2-(1-adamantyl)-1-(4-methylpyrazol-1-yl)ethanone (PubChem CID 4769290) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-(4-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name2-(1-adamantyl)-1-(4-methylpyrazol-1-yl)ethanone
PubChem CID4769290
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name2-(1-adamantyl)-1-(4-methylpyrazol-1-yl)ethanone
SMILESCc1cnn(C(=O)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C16H22N2O/c1-11-9-17-18(10-11)15(19)8-16-5-12-2-13(6-16)4-14(3-12)7-16/h9-10,12-14H,2-8H2,1H3
InChIKeyNFBJEMJQNDFJRK-UHFFFAOYSA-N
XLogP3.44
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.44
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-(4-methylpyrazol-1-yl)ethanone?
The IUPAC name of 2-(1-adamantyl)-1-(4-methylpyrazol-1-yl)ethanone (CID 4769290) is 2-(1-adamantyl)-1-(4-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 2-(1-adamantyl)-1-(4-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 2-(1-adamantyl)-1-(4-methylpyrazol-1-yl)ethanone is Cc1cnn(C(=O)CC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 2-(1-adamantyl)-1-(4-methylpyrazol-1-yl)ethanone?
The InChIKey is NFBJEMJQNDFJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-11-9-17-18(10-11)15(19)8-16-5-12-2-13(6-16)4-14(3-12)7-16/h9-10,12-14H,2-8H2,1H3.
What are the key properties of 2-(1-adamantyl)-1-(4-methylpyrazol-1-yl)ethanone?
2-(1-adamantyl)-1-(4-methylpyrazol-1-yl)ethanone has a molecular weight of 258.36 g/mol, XLogP of 3.44, 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-(4-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 4769290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).