2-(1-ethylpyrazol-4-yl)-1-(3-methyl-1-adamantyl)ethanone

C18H26N2O — CID 114965340

IUPAC2-(1-ethylpyrazol-4-yl)-1-(3-methyl-1-adamantyl)ethanone
SMILESCCn1cc(CC(=O)C23CC4CC(CC(C)(C4)C2)C3)cn1
InChIInChI=1S/C18H26N2O/c1-3-20-11-15(10-19-20)5-16(21)18-8-13-4-14(9-18)7-17(2,6-13)12-18/h10-11,13-14H,3-9,12H2,1-2H3
InChIKeyZHMSXVQUVCFQCX-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.62
Rot. Bonds4

About 2-(1-ethylpyrazol-4-yl)-1-(3-methyl-1-adamantyl)ethanone

2-(1-ethylpyrazol-4-yl)-1-(3-methyl-1-adamantyl)ethanone (PubChem CID 114965340) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-(1-ethylpyrazol-4-yl)-1-(3-methyl-1-adamantyl)ethanone.

Molecular Properties

Compound Name2-(1-ethylpyrazol-4-yl)-1-(3-methyl-1-adamantyl)ethanone
PubChem CID114965340
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name2-(1-ethylpyrazol-4-yl)-1-(3-methyl-1-adamantyl)ethanone
SMILESCCn1cc(CC(=O)C23CC4CC(CC(C)(C4)C2)C3)cn1
InChIInChI=1S/C18H26N2O/c1-3-20-11-15(10-19-20)5-16(21)18-8-13-4-14(9-18)7-17(2,6-13)12-18/h10-11,13-14H,3-9,12H2,1-2H3
InChIKeyZHMSXVQUVCFQCX-UHFFFAOYSA-N
XLogP3.62
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrazol-4-yl)-1-(3-methyl-1-adamantyl)ethanone?
The IUPAC name of 2-(1-ethylpyrazol-4-yl)-1-(3-methyl-1-adamantyl)ethanone (CID 114965340) is 2-(1-ethylpyrazol-4-yl)-1-(3-methyl-1-adamantyl)ethanone.
What is the SMILES notation for 2-(1-ethylpyrazol-4-yl)-1-(3-methyl-1-adamantyl)ethanone?
The canonical SMILES for 2-(1-ethylpyrazol-4-yl)-1-(3-methyl-1-adamantyl)ethanone is CCn1cc(CC(=O)C23CC4CC(CC(C)(C4)C2)C3)cn1.
What is the InChIKey of 2-(1-ethylpyrazol-4-yl)-1-(3-methyl-1-adamantyl)ethanone?
The InChIKey is ZHMSXVQUVCFQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-3-20-11-15(10-19-20)5-16(21)18-8-13-4-14(9-18)7-17(2,6-13)12-18/h10-11,13-14H,3-9,12H2,1-2H3.
What are the key properties of 2-(1-ethylpyrazol-4-yl)-1-(3-methyl-1-adamantyl)ethanone?
2-(1-ethylpyrazol-4-yl)-1-(3-methyl-1-adamantyl)ethanone has a molecular weight of 286.42 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrazol-4-yl)-1-(3-methyl-1-adamantyl)ethanone is sourced from PubChem (CID 114965340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).