3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-ol

C11H17ClN2OS — CID 79949556

IUPAC3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-ol
SMILESCCc1nn(C)c(CC2(O)CCSC2)c1Cl
InChIInChI=1S/C11H17ClN2OS/c1-3-8-10(12)9(14(2)13-8)6-11(15)4-5-16-7-11/h15H,3-7H2,1-2H3
InChIKeyJDSBTEIXNIRFIU-UHFFFAOYSA-N
MW260.79 g/mol
LogP2.05
Rot. Bonds3

About 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-ol

3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-ol (PubChem CID 79949556) has the molecular formula C11H17ClN2OS and a molecular weight of 260.79 g/mol. Its IUPAC name is 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-ol.

Molecular Properties

Compound Name3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-ol
PubChem CID79949556
Molecular FormulaC11H17ClN2OS
Molecular Weight260.79 g/mol
Exact Mass260.08
IUPAC Name3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-ol
SMILESCCc1nn(C)c(CC2(O)CCSC2)c1Cl
InChIInChI=1S/C11H17ClN2OS/c1-3-8-10(12)9(14(2)13-8)6-11(15)4-5-16-7-11/h15H,3-7H2,1-2H3
InChIKeyJDSBTEIXNIRFIU-UHFFFAOYSA-N
XLogP2.05
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.79
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine
CID 83174569
1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpiperidin-4-ol
CID 81115995
(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methanol
CID 57359274
5-amino-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3-dihydroinden-1-ol
CID 80562861
3-[(1-methylindazol-3-yl)methyl]thiolan-3-ol
CID 79949803
[4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-yl]methanol
CID 66026319
5-[(3-bromo-1-methylcyclopentyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole
CID 116540540
3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2,2-dimethylpropan-1-ol
CID 66026714
[3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidin-3-yl]methanol
CID 66058600
N-[[1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclopropyl]methyl]cyclopropanamine
CID 66023800
[2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methanol
CID 66024947
4-chloro-5-[(2-cyclopropylpyrrolidin-2-yl)methyl]-3-ethyl-1-methylpyrazole
CID 66466493

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-ol?
The IUPAC name of 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-ol (CID 79949556) is 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-ol.
What is the SMILES notation for 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-ol?
The canonical SMILES for 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-ol is CCc1nn(C)c(CC2(O)CCSC2)c1Cl.
What is the InChIKey of 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-ol?
The InChIKey is JDSBTEIXNIRFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2OS/c1-3-8-10(12)9(14(2)13-8)6-11(15)4-5-16-7-11/h15H,3-7H2,1-2H3.
What are the key properties of 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-ol?
3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-ol has a molecular weight of 260.79 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-ol is sourced from PubChem (CID 79949556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).