1-(5-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol

C13H17BrN2OS — CID 64783490

IUPAC1-(5-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol
SMILESCCC(C)n1ccc(CC(O)c2ccc(Br)s2)n1
InChIInChI=1S/C13H17BrN2OS/c1-3-9(2)16-7-6-10(15-16)8-11(17)12-4-5-13(14)18-12/h4-7,9,11,17H,3,8H2,1-2H3
InChIKeySYAUFOBMMCDCJI-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.95
Rot. Bonds5

About 1-(5-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol

1-(5-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol (PubChem CID 64783490) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol
PubChem CID64783490
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name1-(5-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol
SMILESCCC(C)n1ccc(CC(O)c2ccc(Br)s2)n1
InChIInChI=1S/C13H17BrN2OS/c1-3-9(2)16-7-6-10(15-16)8-11(17)12-4-5-13(14)18-12/h4-7,9,11,17H,3,8H2,1-2H3
InChIKeySYAUFOBMMCDCJI-UHFFFAOYSA-N
XLogP3.95
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol (CID 64783490) is 1-(5-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol is CCC(C)n1ccc(CC(O)c2ccc(Br)s2)n1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol?
The InChIKey is SYAUFOBMMCDCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-3-9(2)16-7-6-10(15-16)8-11(17)12-4-5-13(14)18-12/h4-7,9,11,17H,3,8H2,1-2H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol?
1-(5-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol has a molecular weight of 329.26 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol is sourced from PubChem (CID 64783490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).