1-(4-bromo-1-methylpyrazol-5-yl)but-2-yn-1-ol

C8H9BrN2O — CID 130586642

IUPAC1-(4-bromo-1-methylpyrazol-5-yl)but-2-yn-1-ol
SMILESCC#CC(O)c1c(Br)cnn1C
InChIInChI=1S/C8H9BrN2O/c1-3-4-7(12)8-6(9)5-10-11(8)2/h5,7,12H,1-2H3
InChIKeyWWSWBWKQYVJFFR-UHFFFAOYSA-N
MW229.08 g/mol
LogP1.24
Rot. Bonds1

About 1-(4-bromo-1-methylpyrazol-5-yl)but-2-yn-1-ol

1-(4-bromo-1-methylpyrazol-5-yl)but-2-yn-1-ol (PubChem CID 130586642) has the molecular formula C8H9BrN2O and a molecular weight of 229.08 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrazol-5-yl)but-2-yn-1-ol.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrazol-5-yl)but-2-yn-1-ol
PubChem CID130586642
Molecular FormulaC8H9BrN2O
Molecular Weight229.08 g/mol
Exact Mass227.99
IUPAC Name1-(4-bromo-1-methylpyrazol-5-yl)but-2-yn-1-ol
SMILESCC#CC(O)c1c(Br)cnn1C
InChIInChI=1S/C8H9BrN2O/c1-3-4-7(12)8-6(9)5-10-11(8)2/h5,7,12H,1-2H3
InChIKeyWWSWBWKQYVJFFR-UHFFFAOYSA-N
XLogP1.24
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.08
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-1-methylpyrazol-5-yl)-2-methoxyethanol
CID 114643180
4-(4-bromo-1-methylpyrazol-5-yl)pentan-2-ol
CID 114665060
2-amino-1-(4-bromo-1-methylpyrazol-5-yl)-2-methylpropan-1-ol
CID 130586355
1-(4-bromo-1-methylpyrazol-5-yl)-2-methylbutane-1,2-diol
CID 103448738
1-(4-bromo-1-methylpyrazol-5-yl)-2-methoxy-3-methylbutan-1-ol
CID 114645635
1-(4-bromo-1-methylpyrazol-5-yl)-2-chloro-2,2-difluoroethanol
CID 114645379
(4-bromo-1-methylpyrazol-5-yl)-(3,5-difluorophenyl)methanol
CID 114643211
(4-bromo-1-methylpyrazol-5-yl)-(furan-2-yl)methanol
CID 114634352
1-(4-bromo-1-methylpyrazol-5-yl)-3-ethylsulfanylpropan-1-ol
CID 114638589
(4-bromo-1-methylpyrazol-5-yl)-(3,4-dichlorophenyl)methanol
CID 114634413
(4-bromo-1-methylpyrazol-5-yl)-(2-fluorophenyl)methanol
CID 114634713
(4-bromo-1-methylpyrazol-5-yl)-(2,5-dibromothiophen-3-yl)methanol
CID 107969950

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)but-2-yn-1-ol?
The IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)but-2-yn-1-ol (CID 130586642) is 1-(4-bromo-1-methylpyrazol-5-yl)but-2-yn-1-ol.
What is the SMILES notation for 1-(4-bromo-1-methylpyrazol-5-yl)but-2-yn-1-ol?
The canonical SMILES for 1-(4-bromo-1-methylpyrazol-5-yl)but-2-yn-1-ol is CC#CC(O)c1c(Br)cnn1C.
What is the InChIKey of 1-(4-bromo-1-methylpyrazol-5-yl)but-2-yn-1-ol?
The InChIKey is WWSWBWKQYVJFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O/c1-3-4-7(12)8-6(9)5-10-11(8)2/h5,7,12H,1-2H3.
What are the key properties of 1-(4-bromo-1-methylpyrazol-5-yl)but-2-yn-1-ol?
1-(4-bromo-1-methylpyrazol-5-yl)but-2-yn-1-ol has a molecular weight of 229.08 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methylpyrazol-5-yl)but-2-yn-1-ol is sourced from PubChem (CID 130586642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).