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

C13H16BrClN2OS — CID 102830097

IUPAC1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol
SMILESCCC(C)n1ccc(CC(O)c2cc(Br)c(Cl)s2)n1
InChIInChI=1S/C13H16BrClN2OS/c1-3-8(2)17-5-4-9(16-17)6-11(18)12-7-10(14)13(15)19-12/h4-5,7-8,11,18H,3,6H2,1-2H3
InChIKeyNTXRXMHVKROEIR-UHFFFAOYSA-N
MW363.71 g/mol
LogP4.61
Rot. Bonds5

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

1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol (PubChem CID 102830097) has the molecular formula C13H16BrClN2OS and a molecular weight of 363.71 g/mol. Its IUPAC name is 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol.

Molecular Properties

Compound Name1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol
PubChem CID102830097
Molecular FormulaC13H16BrClN2OS
Molecular Weight363.71 g/mol
Exact Mass361.99
IUPAC Name1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol
SMILESCCC(C)n1ccc(CC(O)c2cc(Br)c(Cl)s2)n1
InChIInChI=1S/C13H16BrClN2OS/c1-3-8(2)17-5-4-9(16-17)6-11(18)12-7-10(14)13(15)19-12/h4-5,7-8,11,18H,3,6H2,1-2H3
InChIKeyNTXRXMHVKROEIR-UHFFFAOYSA-N
XLogP4.61
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.71
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol
CID 102830009
2-(1-butan-2-ylpyrazol-3-yl)-1-(5-methylthiophen-2-yl)ethanol
CID 64785041
2-(1-butan-2-ylpyrazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol
CID 115806455
1-(4-bromo-5-chlorothiophen-2-yl)-2-(4-ethylphenyl)ethanol
CID 102829878
2-(1-butan-2-ylpyrazol-3-yl)-1-(2-chloro-4-methylphenyl)ethanol
CID 106859288
2-(1-butan-2-ylpyrazol-3-yl)-1-(4-chloro-3-fluorophenyl)ethanol
CID 64784273
2-(1-butan-2-ylpyrazol-3-yl)-1-thiophen-3-ylethanol
CID 64785813
2-(1-butan-2-ylpyrazol-3-yl)-1-(2,4,6-trifluorophenyl)ethanol
CID 115806450
1-(4-bromothiophen-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol
CID 64773157
1-(4-bromo-5-chlorothiophen-2-yl)-2-(4-bromophenyl)ethanol
CID 102830220
2-(1-butan-2-ylpyrazol-3-yl)-1-(5-methyl-3-pyridinyl)ethanol
CID 105103217
2-(1-butan-2-ylpyrazol-3-yl)-1-(3,6-dimethylpyridazin-4-yl)ethanol
CID 105103223

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol?
The IUPAC name of 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol (CID 102830097) is 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol.
What is the SMILES notation for 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol?
The canonical SMILES for 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol is CCC(C)n1ccc(CC(O)c2cc(Br)c(Cl)s2)n1.
What is the InChIKey of 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol?
The InChIKey is NTXRXMHVKROEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2OS/c1-3-8(2)17-5-4-9(16-17)6-11(18)12-7-10(14)13(15)19-12/h4-5,7-8,11,18H,3,6H2,1-2H3.
What are the key properties of 1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol?
1-(4-bromo-5-chlorothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol has a molecular weight of 363.71 g/mol, XLogP of 4.61, 5 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-butan-2-ylpyrazol-3-yl)ethanol is sourced from PubChem (CID 102830097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).