2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-chlorothiophen-2-yl)ethanol

C12H14BrClN2OS — CID 79428097

IUPAC2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-chlorothiophen-2-yl)ethanol
SMILESCCn1nc(C)c(Br)c1CC(O)c1cc(Cl)cs1
InChIInChI=1S/C12H14BrClN2OS/c1-3-16-9(12(13)7(2)15-16)5-10(17)11-4-8(14)6-18-11/h4,6,10,17H,3,5H2,1-2H3
InChIKeyIPDZGSJXEHUAQW-UHFFFAOYSA-N
MW349.68 g/mol
LogP3.96
Rot. Bonds4

About 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-chlorothiophen-2-yl)ethanol

2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-chlorothiophen-2-yl)ethanol (PubChem CID 79428097) has the molecular formula C12H14BrClN2OS and a molecular weight of 349.68 g/mol. Its IUPAC name is 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-chlorothiophen-2-yl)ethanol.

Molecular Properties

Compound Name2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-chlorothiophen-2-yl)ethanol
PubChem CID79428097
Molecular FormulaC12H14BrClN2OS
Molecular Weight349.68 g/mol
Exact Mass347.97
IUPAC Name2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-chlorothiophen-2-yl)ethanol
SMILESCCn1nc(C)c(Br)c1CC(O)c1cc(Cl)cs1
InChIInChI=1S/C12H14BrClN2OS/c1-3-16-9(12(13)7(2)15-16)5-10(17)11-4-8(14)6-18-11/h4,6,10,17H,3,5H2,1-2H3
InChIKeyIPDZGSJXEHUAQW-UHFFFAOYSA-N
XLogP3.96
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 ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2,5-dichlorophenyl)ethyl]hydrazine
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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-chlorothiophen-2-yl)ethanol?
The IUPAC name of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-chlorothiophen-2-yl)ethanol (CID 79428097) is 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-chlorothiophen-2-yl)ethanol.
What is the SMILES notation for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-chlorothiophen-2-yl)ethanol?
The canonical SMILES for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-chlorothiophen-2-yl)ethanol is CCn1nc(C)c(Br)c1CC(O)c1cc(Cl)cs1.
What is the InChIKey of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-chlorothiophen-2-yl)ethanol?
The InChIKey is IPDZGSJXEHUAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2OS/c1-3-16-9(12(13)7(2)15-16)5-10(17)11-4-8(14)6-18-11/h4,6,10,17H,3,5H2,1-2H3.
What are the key properties of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-chlorothiophen-2-yl)ethanol?
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-chlorothiophen-2-yl)ethanol has a molecular weight of 349.68 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-chlorothiophen-2-yl)ethanol is sourced from PubChem (CID 79428097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).