3-(4-bromo-1-propan-2-ylpyrazol-5-yl)thietan-3-ol

C9H13BrN2OS — CID 131123184

IUPAC3-(4-bromo-1-propan-2-ylpyrazol-5-yl)thietan-3-ol
SMILESCC(C)n1ncc(Br)c1C1(O)CSC1
InChIInChI=1S/C9H13BrN2OS/c1-6(2)12-8(7(10)3-11-12)9(13)4-14-5-9/h3,6,13H,4-5H2,1-2H3
InChIKeyZYJKROCWZXAIKQ-UHFFFAOYSA-N
MW277.19 g/mol
LogP2.16
Rot. Bonds2

About 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)thietan-3-ol

3-(4-bromo-1-propan-2-ylpyrazol-5-yl)thietan-3-ol (PubChem CID 131123184) has the molecular formula C9H13BrN2OS and a molecular weight of 277.19 g/mol. Its IUPAC name is 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)thietan-3-ol.

Molecular Properties

Compound Name3-(4-bromo-1-propan-2-ylpyrazol-5-yl)thietan-3-ol
PubChem CID131123184
Molecular FormulaC9H13BrN2OS
Molecular Weight277.19 g/mol
Exact Mass275.99
IUPAC Name3-(4-bromo-1-propan-2-ylpyrazol-5-yl)thietan-3-ol
SMILESCC(C)n1ncc(Br)c1C1(O)CSC1
InChIInChI=1S/C9H13BrN2OS/c1-6(2)12-8(7(10)3-11-12)9(13)4-14-5-9/h3,6,13H,4-5H2,1-2H3
InChIKeyZYJKROCWZXAIKQ-UHFFFAOYSA-N
XLogP2.16
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,3,5-trimethylcyclohexan-1-ol
CID 114633147
tert-butyl 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-hydroxyazetidine-1-carboxylate
CID 114636484
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-ethylcyclohexan-1-ol
CID 114635903
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-ethylcycloheptan-1-ol
CID 114636272
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol
CID 114633160
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,5-dimethylcyclohexan-1-ol
CID 114636081
4-(4-bromo-1-propan-2-ylpyrazol-5-yl)morpholine
CID 175845603
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol
CID 114637837
4-bromo-5-[(1S,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]-1-propan-2-ylpyrazole
CID 125427160
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-propan-2-ylcyclobutan-1-ol
CID 103564145
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3,5-dimethylcyclohexan-1-ol
CID 114636022
3-(4-bromo-1-methylpyrazol-5-yl)-4-methylthiolan-3-ol
CID 130520171

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)thietan-3-ol?
The IUPAC name of 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)thietan-3-ol (CID 131123184) is 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)thietan-3-ol.
What is the SMILES notation for 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)thietan-3-ol?
The canonical SMILES for 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)thietan-3-ol is CC(C)n1ncc(Br)c1C1(O)CSC1.
What is the InChIKey of 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)thietan-3-ol?
The InChIKey is ZYJKROCWZXAIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2OS/c1-6(2)12-8(7(10)3-11-12)9(13)4-14-5-9/h3,6,13H,4-5H2,1-2H3.
What are the key properties of 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)thietan-3-ol?
3-(4-bromo-1-propan-2-ylpyrazol-5-yl)thietan-3-ol has a molecular weight of 277.19 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)thietan-3-ol is sourced from PubChem (CID 131123184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).