2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyl-1,3-thiazol-5-yl)ethanol

C12H16BrN3OS — CID 114031778

IUPAC2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyl-1,3-thiazol-5-yl)ethanol
SMILESCCn1nc(C)c(Br)c1CC(O)c1cnc(C)s1
InChIInChI=1S/C12H16BrN3OS/c1-4-16-9(12(13)7(2)15-16)5-10(17)11-6-14-8(3)18-11/h6,10,17H,4-5H2,1-3H3
InChIKeySASBNAXGFJILII-UHFFFAOYSA-N
MW330.25 g/mol
LogP3.01
Rot. Bonds4

About 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyl-1,3-thiazol-5-yl)ethanol

2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyl-1,3-thiazol-5-yl)ethanol (PubChem CID 114031778) has the molecular formula C12H16BrN3OS and a molecular weight of 330.25 g/mol. Its IUPAC name is 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyl-1,3-thiazol-5-yl)ethanol.

Molecular Properties

Compound Name2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyl-1,3-thiazol-5-yl)ethanol
PubChem CID114031778
Molecular FormulaC12H16BrN3OS
Molecular Weight330.25 g/mol
Exact Mass329.02
IUPAC Name2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyl-1,3-thiazol-5-yl)ethanol
SMILESCCn1nc(C)c(Br)c1CC(O)c1cnc(C)s1
InChIInChI=1S/C12H16BrN3OS/c1-4-16-9(12(13)7(2)15-16)5-10(17)11-6-14-8(3)18-11/h6,10,17H,4-5H2,1-3H3
InChIKeySASBNAXGFJILII-UHFFFAOYSA-N
XLogP3.01
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyl-1,3-thiazol-5-yl)ethanol?
The IUPAC name of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyl-1,3-thiazol-5-yl)ethanol (CID 114031778) is 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyl-1,3-thiazol-5-yl)ethanol.
What is the SMILES notation for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyl-1,3-thiazol-5-yl)ethanol?
The canonical SMILES for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyl-1,3-thiazol-5-yl)ethanol is CCn1nc(C)c(Br)c1CC(O)c1cnc(C)s1.
What is the InChIKey of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyl-1,3-thiazol-5-yl)ethanol?
The InChIKey is SASBNAXGFJILII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3OS/c1-4-16-9(12(13)7(2)15-16)5-10(17)11-6-14-8(3)18-11/h6,10,17H,4-5H2,1-3H3.
What are the key properties of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyl-1,3-thiazol-5-yl)ethanol?
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyl-1,3-thiazol-5-yl)ethanol has a molecular weight of 330.25 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methyl-1,3-thiazol-5-yl)ethanol is sourced from PubChem (CID 114031778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).