1-[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol

C12H13BrN2OS — CID 82973683

IUPAC1-[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol
SMILESCC(O)c1ccc(Br)cc1Sc1cnn(C)c1
InChIInChI=1S/C12H13BrN2OS/c1-8(16)11-4-3-9(13)5-12(11)17-10-6-14-15(2)7-10/h3-8,16H,1-2H3
InChIKeyWTKBLQVTXCIPRA-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.39
Rot. Bonds3

About 1-[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol

1-[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol (PubChem CID 82973683) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is 1-[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol.

Molecular Properties

Compound Name1-[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol
PubChem CID82973683
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name1-[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol
SMILESCC(O)c1ccc(Br)cc1Sc1cnn(C)c1
InChIInChI=1S/C12H13BrN2OS/c1-8(16)11-4-3-9(13)5-12(11)17-10-6-14-15(2)7-10/h3-8,16H,1-2H3
InChIKeyWTKBLQVTXCIPRA-UHFFFAOYSA-N
XLogP3.39
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-(1-methylpyrazol-4-yl)sulfanylaniline
CID 65342219
(1S)-1-[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol
CID 63835113
4-bromo-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile
CID 114905007
N-[[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine
CID 63812720
[5-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methanamine
CID 114893842
1-[4-bromo-2-(3-methylphenyl)sulfanylphenyl]ethanol
CID 82972642
(2,4-dibromophenyl)-(1-methylpyrazol-4-yl)methanol
CID 107947298
1-(2,4-dibromophenyl)-2-(1-methylpyrazol-4-yl)ethanol
CID 107947322
1-(4-bromo-2-thiophen-2-ylsulfanylphenyl)ethanol
CID 82972633
2-bromo-N'-hydroxy-6-(1-methylpyrazol-4-yl)sulfanylbenzenecarboximidamide
CID 114884308
N-methyl-1-[2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine
CID 61385294
5-bromo-2-[(1S)-1-hydroxyethyl]phenol
CID 102949153

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol?
The IUPAC name of 1-[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol (CID 82973683) is 1-[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol.
What is the SMILES notation for 1-[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol?
The canonical SMILES for 1-[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol is CC(O)c1ccc(Br)cc1Sc1cnn(C)c1.
What is the InChIKey of 1-[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol?
The InChIKey is WTKBLQVTXCIPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c1-8(16)11-4-3-9(13)5-12(11)17-10-6-14-15(2)7-10/h3-8,16H,1-2H3.
What are the key properties of 1-[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol?
1-[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol has a molecular weight of 313.22 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol is sourced from PubChem (CID 82973683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).