3-(4-bromo-1-methylpyrazol-5-yl)-4-methylthiolan-3-ol

C9H13BrN2OS — CID 130520171

IUPAC3-(4-bromo-1-methylpyrazol-5-yl)-4-methylthiolan-3-ol
SMILESCC1CSCC1(O)c1c(Br)cnn1C
InChIInChI=1S/C9H13BrN2OS/c1-6-4-14-5-9(6,13)8-7(10)3-11-12(8)2/h3,6,13H,4-5H2,1-2H3
InChIKeyBOQBBHIFXVRLAF-UHFFFAOYSA-N
MW277.19 g/mol
LogP1.75
Rot. Bonds1

About 3-(4-bromo-1-methylpyrazol-5-yl)-4-methylthiolan-3-ol

3-(4-bromo-1-methylpyrazol-5-yl)-4-methylthiolan-3-ol (PubChem CID 130520171) has the molecular formula C9H13BrN2OS and a molecular weight of 277.19 g/mol. Its IUPAC name is 3-(4-bromo-1-methylpyrazol-5-yl)-4-methylthiolan-3-ol.

Molecular Properties

Compound Name3-(4-bromo-1-methylpyrazol-5-yl)-4-methylthiolan-3-ol
PubChem CID130520171
Molecular FormulaC9H13BrN2OS
Molecular Weight277.19 g/mol
Exact Mass275.99
IUPAC Name3-(4-bromo-1-methylpyrazol-5-yl)-4-methylthiolan-3-ol
SMILESCC1CSCC1(O)c1c(Br)cnn1C
InChIInChI=1S/C9H13BrN2OS/c1-6-4-14-5-9(6,13)8-7(10)3-11-12(8)2/h3,6,13H,4-5H2,1-2H3
InChIKeyBOQBBHIFXVRLAF-UHFFFAOYSA-N
XLogP1.75
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-methylpyrazol-5-yl)-2,4-dimethylcyclohexan-1-ol
CID 114636063
1-(4-bromo-1-methylpyrazol-5-yl)-2,3,5,6,7,8-hexahydropyrrolizin-1-ol
CID 114637955
1-(4-bromo-1-methylpyrazol-5-yl)-4,4-dimethylcyclohexan-1-ol
CID 114635925
4-(4-bromo-1-methylpyrazol-5-yl)-1,2-dimethylpiperidin-4-ol
CID 114637377
3-amino-1-(4-bromo-1-methylpyrazol-5-yl)cyclopentan-1-ol
CID 114637212
4-bromo-1-methyl-5-[(1R,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole
CID 125425806
3-(4-bromo-1-methylpyrazol-5-yl)piperidin-3-ol
CID 114633976
3-(4-bromo-1-propan-2-ylpyrazol-5-yl)thietan-3-ol
CID 131123184
1-(4-bromo-1-methylpyrazol-5-yl)-2,3-dihydroinden-1-ol
CID 114633293
4-bromo-1-methyl-5-[(1S,4R,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-1-yl]pyrazole
CID 125426870
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,5-dimethylcyclohexan-1-ol
CID 114636081
4-(4-bromo-1-methylpyrazol-5-yl)-4-fluoropiperidine
CID 114667670

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1-methylpyrazol-5-yl)-4-methylthiolan-3-ol?
The IUPAC name of 3-(4-bromo-1-methylpyrazol-5-yl)-4-methylthiolan-3-ol (CID 130520171) is 3-(4-bromo-1-methylpyrazol-5-yl)-4-methylthiolan-3-ol.
What is the SMILES notation for 3-(4-bromo-1-methylpyrazol-5-yl)-4-methylthiolan-3-ol?
The canonical SMILES for 3-(4-bromo-1-methylpyrazol-5-yl)-4-methylthiolan-3-ol is CC1CSCC1(O)c1c(Br)cnn1C.
What is the InChIKey of 3-(4-bromo-1-methylpyrazol-5-yl)-4-methylthiolan-3-ol?
The InChIKey is BOQBBHIFXVRLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2OS/c1-6-4-14-5-9(6,13)8-7(10)3-11-12(8)2/h3,6,13H,4-5H2,1-2H3.
What are the key properties of 3-(4-bromo-1-methylpyrazol-5-yl)-4-methylthiolan-3-ol?
3-(4-bromo-1-methylpyrazol-5-yl)-4-methylthiolan-3-ol has a molecular weight of 277.19 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1-methylpyrazol-5-yl)-4-methylthiolan-3-ol is sourced from PubChem (CID 130520171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).