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

C14H14Cl2N2O3S — CID 139672332

IUPACmethyl 2-[4-(3,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate
SMILESCOC(=O)COc1c(Sc2ccc(Cl)c(Cl)c2)c(C)nn1C
InChIInChI=1S/C14H14Cl2N2O3S/c1-8-13(22-9-4-5-10(15)11(16)6-9)14(18(2)17-8)21-7-12(19)20-3/h4-6H,7H2,1-3H3
InChIKeyPIIROTQPVQIYQU-UHFFFAOYSA-N
MW361.25 g/mol
LogP3.74
Rot. Bonds5

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

methyl 2-[4-(3,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate (PubChem CID 139672332) has the molecular formula C14H14Cl2N2O3S and a molecular weight of 361.25 g/mol. Its IUPAC name is methyl 2-[4-(3,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[4-(3,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate
PubChem CID139672332
Molecular FormulaC14H14Cl2N2O3S
Molecular Weight361.25 g/mol
Exact Mass360.01
IUPAC Namemethyl 2-[4-(3,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate
SMILESCOC(=O)COc1c(Sc2ccc(Cl)c(Cl)c2)c(C)nn1C
InChIInChI=1S/C14H14Cl2N2O3S/c1-8-13(22-9-4-5-10(15)11(16)6-9)14(18(2)17-8)21-7-12(19)20-3/h4-6H,7H2,1-3H3
InChIKeyPIIROTQPVQIYQU-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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Related Compounds

methyl 2-[4-(2,6-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate
CID 139672341
methyl 2-[1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-yl]oxyacetate
CID 139672325
methyl 3-amino-2-(3,4-dichlorophenyl)sulfanylbenzoate
CID 115935997
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-naphthalen-2-yloxyacetate
CID 4138630
methyl 2-[4-[(2,5-dichlorophenyl)methoxy]-1,3-dimethylpyrazol-5-yl]acetate
CID 18974404
methyl 2-(3,4-dichlorophenyl)sulfanylpyridine-4-carboxylate
CID 114075144
ethane;methyl 2-[5-(3-chlorophenyl)-1-methylpyrazol-3-yl]oxyacetate
CID 163289733
methyl 2-[5-(3-chloro-2-pyridinyl)-1-methylpyrazol-3-yl]oxyacetate
CID 174197193
methyl 2-[4-chloro-3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 5312098
5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 61000631
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate
CID 2153752
methyl 2-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]oxyacetate
CID 167058142

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate?
The IUPAC name of methyl 2-[4-(3,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate (CID 139672332) is methyl 2-[4-(3,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate.
What is the SMILES notation for methyl 2-[4-(3,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate?
The canonical SMILES for methyl 2-[4-(3,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate is COC(=O)COc1c(Sc2ccc(Cl)c(Cl)c2)c(C)nn1C.
What is the InChIKey of methyl 2-[4-(3,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate?
The InChIKey is PIIROTQPVQIYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O3S/c1-8-13(22-9-4-5-10(15)11(16)6-9)14(18(2)17-8)21-7-12(19)20-3/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2-[4-(3,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate?
methyl 2-[4-(3,4-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-(3,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate is sourced from PubChem (CID 139672332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).