methyl 2-[4-(2,6-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate

C14H14Cl2N2O3S — CID 139672341

IUPACmethyl 2-[4-(2,6-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate
SMILESCOC(=O)COc1c(Sc2c(Cl)cccc2Cl)c(C)nn1C
InChIInChI=1S/C14H14Cl2N2O3S/c1-8-12(22-13-9(15)5-4-6-10(13)16)14(18(2)17-8)21-7-11(19)20-3/h4-6H,7H2,1-3H3
InChIKeyOIBQBJFDSSGXSI-UHFFFAOYSA-N
MW361.25 g/mol
LogP3.74
Rot. Bonds5

About methyl 2-[4-(2,6-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate

methyl 2-[4-(2,6-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate (PubChem CID 139672341) has the molecular formula C14H14Cl2N2O3S and a molecular weight of 361.25 g/mol. Its IUPAC name is methyl 2-[4-(2,6-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[4-(2,6-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate
PubChem CID139672341
Molecular FormulaC14H14Cl2N2O3S
Molecular Weight361.25 g/mol
Exact Mass360.01
IUPAC Namemethyl 2-[4-(2,6-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate
SMILESCOC(=O)COc1c(Sc2c(Cl)cccc2Cl)c(C)nn1C
InChIInChI=1S/C14H14Cl2N2O3S/c1-8-12(22-13-9(15)5-4-6-10(13)16)14(18(2)17-8)21-7-11(19)20-3/h4-6H,7H2,1-3H3
InChIKeyOIBQBJFDSSGXSI-UHFFFAOYSA-N
XLogP3.74
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2,6-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate?
The IUPAC name of methyl 2-[4-(2,6-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate (CID 139672341) is methyl 2-[4-(2,6-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate.
What is the SMILES notation for methyl 2-[4-(2,6-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate?
The canonical SMILES for methyl 2-[4-(2,6-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate is COC(=O)COc1c(Sc2c(Cl)cccc2Cl)c(C)nn1C.
What is the InChIKey of methyl 2-[4-(2,6-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate?
The InChIKey is OIBQBJFDSSGXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O3S/c1-8-12(22-13-9(15)5-4-6-10(13)16)14(18(2)17-8)21-7-11(19)20-3/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2-[4-(2,6-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate?
methyl 2-[4-(2,6-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate has a molecular weight of 361.25 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2,6-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate is sourced from PubChem (CID 139672341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).