1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol

C12H14BrClN2OS — CID 102830009

IUPAC1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol
SMILESCC(C)n1ccc(CC(O)c2cc(Br)c(Cl)s2)n1
InChIInChI=1S/C12H14BrClN2OS/c1-7(2)16-4-3-8(15-16)5-10(17)11-6-9(13)12(14)18-11/h3-4,6-7,10,17H,5H2,1-2H3
InChIKeyJQYJEFUODUNRIG-UHFFFAOYSA-N
MW349.68 g/mol
LogP4.22
Rot. Bonds4

About 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol

1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol (PubChem CID 102830009) has the molecular formula C12H14BrClN2OS and a molecular weight of 349.68 g/mol. Its IUPAC name is 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol.

Molecular Properties

Compound Name1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol
PubChem CID102830009
Molecular FormulaC12H14BrClN2OS
Molecular Weight349.68 g/mol
Exact Mass347.97
IUPAC Name1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol
SMILESCC(C)n1ccc(CC(O)c2cc(Br)c(Cl)s2)n1
InChIInChI=1S/C12H14BrClN2OS/c1-7(2)16-4-3-8(15-16)5-10(17)11-6-9(13)12(14)18-11/h3-4,6-7,10,17H,5H2,1-2H3
InChIKeyJQYJEFUODUNRIG-UHFFFAOYSA-N
XLogP4.22
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.68
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol
CID 102830097
1-(4-bromothiophen-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol
CID 64773157
1-(5-bromothiophen-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol
CID 105103317
1-(4-bromo-5-chlorothiophen-2-yl)-2-(4-ethylphenyl)ethanol
CID 102829878
1-(4-bromo-5-chlorothiophen-2-yl)-2-(4-bromophenyl)ethanol
CID 102830220
1-(3-chlorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol
CID 64772954
1-(4-bromo-5-chlorothiophen-2-yl)-2-(4-tert-butylphenyl)ethanol
CID 102830173
1-(5-bromo-2-fluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol
CID 64771163
1-(3-bromo-5-fluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol
CID 66424827
3-methyl-4-(1-propan-2-ylpyrazol-3-yl)butan-2-ol
CID 64772656
1-(1,5-dimethylpyrazol-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol
CID 114220139
[1-(5-chlorothiophen-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethyl]hydrazine
CID 105312710

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol?
The IUPAC name of 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol (CID 102830009) is 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol.
What is the SMILES notation for 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol?
The canonical SMILES for 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol is CC(C)n1ccc(CC(O)c2cc(Br)c(Cl)s2)n1.
What is the InChIKey of 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol?
The InChIKey is JQYJEFUODUNRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2OS/c1-7(2)16-4-3-8(15-16)5-10(17)11-6-9(13)12(14)18-11/h3-4,6-7,10,17H,5H2,1-2H3.
What are the key properties of 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol?
1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol has a molecular weight of 349.68 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol is sourced from PubChem (CID 102830009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).