methyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]acetate

C9H13ClN2O2S — CID 60733316

IUPACmethyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]acetate
SMILESCOC(=O)CSCc1c(C)nn(C)c1Cl
InChIInChI=1S/C9H13ClN2O2S/c1-6-7(9(10)12(2)11-6)4-15-5-8(13)14-3/h4-5H2,1-3H3
InChIKeyWREDIVAVADVWPO-UHFFFAOYSA-N
MW248.73 g/mol
LogP1.79
Rot. Bonds4

About methyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]acetate

methyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]acetate (PubChem CID 60733316) has the molecular formula C9H13ClN2O2S and a molecular weight of 248.73 g/mol. Its IUPAC name is methyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]acetate
PubChem CID60733316
Molecular FormulaC9H13ClN2O2S
Molecular Weight248.73 g/mol
Exact Mass248.04
IUPAC Namemethyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]acetate
SMILESCOC(=O)CSCc1c(C)nn(C)c1Cl
InChIInChI=1S/C9H13ClN2O2S/c1-6-7(9(10)12(2)11-6)4-15-5-8(13)14-3/h4-5H2,1-3H3
InChIKeyWREDIVAVADVWPO-UHFFFAOYSA-N
XLogP1.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]acetate
CID 62027451
methyl 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]propanoate
CID 62013204
5-chloro-4-(3-methoxypropylsulfanylmethyl)-1,3-dimethylpyrazole
CID 63856992
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899547
methyl 2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetate
CID 107778002
2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]phenyl]acetic acid
CID 64929349
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(methylamino)butan-2-one
CID 116564972
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3,5-dimethylphenyl)ethanone
CID 115799467
methyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]morpholine-3-carboxylate
CID 115752698
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]-N-methylacetamide
CID 60796591
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methyl-3-propan-2-ylpentan-2-one
CID 114281965
4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)butan-2-one
CID 116550729

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]acetate?
The IUPAC name of methyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]acetate (CID 60733316) is methyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]acetate is COC(=O)CSCc1c(C)nn(C)c1Cl.
What is the InChIKey of methyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]acetate?
The InChIKey is WREDIVAVADVWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2S/c1-6-7(9(10)12(2)11-6)4-15-5-8(13)14-3/h4-5H2,1-3H3.
What are the key properties of methyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]acetate?
methyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]acetate has a molecular weight of 248.73 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]acetate is sourced from PubChem (CID 60733316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).