2-(1-adamantyl)-1-(4-bromo-1-methylpyrazol-5-yl)ethanol

C16H23BrN2O — CID 115839202

IUPAC2-(1-adamantyl)-1-(4-bromo-1-methylpyrazol-5-yl)ethanol
SMILESCn1ncc(Br)c1C(O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H23BrN2O/c1-19-15(13(17)9-18-19)14(20)8-16-5-10-2-11(6-16)4-12(3-10)7-16/h9-12,14,20H,2-8H2,1H3
InChIKeyVSIFOVBEAYHQIC-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.82
Rot. Bonds3

About 2-(1-adamantyl)-1-(4-bromo-1-methylpyrazol-5-yl)ethanol

2-(1-adamantyl)-1-(4-bromo-1-methylpyrazol-5-yl)ethanol (PubChem CID 115839202) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-(4-bromo-1-methylpyrazol-5-yl)ethanol.

Molecular Properties

Compound Name2-(1-adamantyl)-1-(4-bromo-1-methylpyrazol-5-yl)ethanol
PubChem CID115839202
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name2-(1-adamantyl)-1-(4-bromo-1-methylpyrazol-5-yl)ethanol
SMILESCn1ncc(Br)c1C(O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H23BrN2O/c1-19-15(13(17)9-18-19)14(20)8-16-5-10-2-11(6-16)4-12(3-10)7-16/h9-12,14,20H,2-8H2,1H3
InChIKeyVSIFOVBEAYHQIC-UHFFFAOYSA-N
XLogP3.82
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-1-methylpyrazol-5-yl)-2-methoxyethanol
CID 114643180
2-amino-1-(4-bromo-1-methylpyrazol-5-yl)-2-methylpropan-1-ol
CID 130586355
1-(4-bromo-1-methylpyrazol-5-yl)-2-(cyclopropylamino)ethanol
CID 114665859
1-(4-bromo-1-methylpyrazol-5-yl)-2-chloro-2,2-difluoroethanol
CID 114645379
2-(1-adamantyl)-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine
CID 105047254
4-(4-bromo-1-methylpyrazol-5-yl)pentan-2-ol
CID 114665060
1-(4-bromo-1-methylpyrazol-5-yl)-2-methylbutane-1,2-diol
CID 103448738
1-(4-bromo-1-methylpyrazol-5-yl)-3-ethylsulfanylpropan-1-ol
CID 114638589
(4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanol
CID 114645036
2-(1-adamantyl)-1-(3-bromo-2-fluorophenyl)ethanol
CID 106648407
4-[[2-(1-adamantyl)acetyl]amino]-1-methylpyrazole-5-carboxylic acid
CID 19405980
(4-bromo-1-methylpyrazol-5-yl)-(1-piperidin-1-ylcyclopentyl)methanol
CID 114644550

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-(4-bromo-1-methylpyrazol-5-yl)ethanol?
The IUPAC name of 2-(1-adamantyl)-1-(4-bromo-1-methylpyrazol-5-yl)ethanol (CID 115839202) is 2-(1-adamantyl)-1-(4-bromo-1-methylpyrazol-5-yl)ethanol.
What is the SMILES notation for 2-(1-adamantyl)-1-(4-bromo-1-methylpyrazol-5-yl)ethanol?
The canonical SMILES for 2-(1-adamantyl)-1-(4-bromo-1-methylpyrazol-5-yl)ethanol is Cn1ncc(Br)c1C(O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-1-(4-bromo-1-methylpyrazol-5-yl)ethanol?
The InChIKey is VSIFOVBEAYHQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-19-15(13(17)9-18-19)14(20)8-16-5-10-2-11(6-16)4-12(3-10)7-16/h9-12,14,20H,2-8H2,1H3.
What are the key properties of 2-(1-adamantyl)-1-(4-bromo-1-methylpyrazol-5-yl)ethanol?
2-(1-adamantyl)-1-(4-bromo-1-methylpyrazol-5-yl)ethanol has a molecular weight of 339.28 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-(4-bromo-1-methylpyrazol-5-yl)ethanol is sourced from PubChem (CID 115839202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).