3-[(2,5-dimethylpyrazol-3-yl)methyl]thietan-3-ol

C9H14N2OS — CID 131124030

IUPAC3-[(2,5-dimethylpyrazol-3-yl)methyl]thietan-3-ol
SMILESCc1cc(CC2(O)CSC2)n(C)n1
InChIInChI=1S/C9H14N2OS/c1-7-3-8(11(2)10-7)4-9(12)5-13-6-9/h3,12H,4-6H2,1-2H3
InChIKeyFZHOOHCCTDGXFR-UHFFFAOYSA-N
MW198.29 g/mol
LogP0.75
Rot. Bonds2

About 3-[(2,5-dimethylpyrazol-3-yl)methyl]thietan-3-ol

3-[(2,5-dimethylpyrazol-3-yl)methyl]thietan-3-ol (PubChem CID 131124030) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-[(2,5-dimethylpyrazol-3-yl)methyl]thietan-3-ol.

Molecular Properties

Compound Name3-[(2,5-dimethylpyrazol-3-yl)methyl]thietan-3-ol
PubChem CID131124030
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name3-[(2,5-dimethylpyrazol-3-yl)methyl]thietan-3-ol
SMILESCc1cc(CC2(O)CSC2)n(C)n1
InChIInChI=1S/C9H14N2OS/c1-7-3-8(11(2)10-7)4-9(12)5-13-6-9/h3,12H,4-6H2,1-2H3
InChIKeyFZHOOHCCTDGXFR-UHFFFAOYSA-N
XLogP0.75
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,5-dimethylpyrazol-3-yl)methyl]-3,3-dimethylpiperidin-4-ol
CID 114235666
5-(chloromethyl)-1,3-dimethylpyrazole
CID 4961270
5-[[1-(bromomethyl)cyclopentyl]methyl]-1,3-dimethylpyrazole
CID 66048250
2-(2,5-dimethylpyrazol-3-yl)-1-(thiolan-3-yl)ethanamine
CID 105158662
4-[[(2,5-dimethylpyrazol-3-yl)methylamino]methyl]oxan-4-ol
CID 81130976
(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrolidine-3,4-diol
CID 79419332
2-(2,5-dimethylpyrazol-3-yl)-1-(4-methylthiomorpholin-3-yl)ethanol
CID 103595617
1-(2,5-dimethylpyrazol-3-yl)-3,4-dimethylpentan-2-ol
CID 115811450
2-(2,5-dimethylpyrazol-3-yl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone
CID 103450683
2-(2,5-dimethylpyrazol-3-yl)-1-(1-methylcyclopentyl)ethanone
CID 114978838
3-cyclopropyl-1-(2,5-dimethylpyrazol-3-yl)butan-2-ol
CID 115811630
(2S)-2-amino-3-(2,5-dimethylpyrazol-3-yl)propanamide
CID 141403090

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylpyrazol-3-yl)methyl]thietan-3-ol?
The IUPAC name of 3-[(2,5-dimethylpyrazol-3-yl)methyl]thietan-3-ol (CID 131124030) is 3-[(2,5-dimethylpyrazol-3-yl)methyl]thietan-3-ol.
What is the SMILES notation for 3-[(2,5-dimethylpyrazol-3-yl)methyl]thietan-3-ol?
The canonical SMILES for 3-[(2,5-dimethylpyrazol-3-yl)methyl]thietan-3-ol is Cc1cc(CC2(O)CSC2)n(C)n1.
What is the InChIKey of 3-[(2,5-dimethylpyrazol-3-yl)methyl]thietan-3-ol?
The InChIKey is FZHOOHCCTDGXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-7-3-8(11(2)10-7)4-9(12)5-13-6-9/h3,12H,4-6H2,1-2H3.
What are the key properties of 3-[(2,5-dimethylpyrazol-3-yl)methyl]thietan-3-ol?
3-[(2,5-dimethylpyrazol-3-yl)methyl]thietan-3-ol has a molecular weight of 198.29 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylpyrazol-3-yl)methyl]thietan-3-ol is sourced from PubChem (CID 131124030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).