methyl 2-(4-amino-1,3-dimethylpyrazol-5-yl)sulfanylacetate

C8H13N3O2S — CID 43617917

IUPACmethyl 2-(4-amino-1,3-dimethylpyrazol-5-yl)sulfanylacetate
SMILESCOC(=O)CSc1c(N)c(C)nn1C
InChIInChI=1S/C8H13N3O2S/c1-5-7(9)8(11(2)10-5)14-4-6(12)13-3/h4,9H2,1-3H3
InChIKeyINBQGRONBPNECY-UHFFFAOYSA-N
MW215.28 g/mol
LogP0.58
Rot. Bonds3

About methyl 2-(4-amino-1,3-dimethylpyrazol-5-yl)sulfanylacetate

methyl 2-(4-amino-1,3-dimethylpyrazol-5-yl)sulfanylacetate (PubChem CID 43617917) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is methyl 2-(4-amino-1,3-dimethylpyrazol-5-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(4-amino-1,3-dimethylpyrazol-5-yl)sulfanylacetate
PubChem CID43617917
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Namemethyl 2-(4-amino-1,3-dimethylpyrazol-5-yl)sulfanylacetate
SMILESCOC(=O)CSc1c(N)c(C)nn1C
InChIInChI=1S/C8H13N3O2S/c1-5-7(9)8(11(2)10-5)14-4-6(12)13-3/h4,9H2,1-3H3
InChIKeyINBQGRONBPNECY-UHFFFAOYSA-N
XLogP0.58
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropanoate
CID 71176952
Ethyl 2-(2,5-dimethyl-4-nitropyrazol-3-yl)sulfanylacetate
CID 312119
1,5-Dimethyl-3-propan-2-ylsulfonylpyrazol-4-amine
CID 138597144
Ethyl 2-(4-amino-1,3-dimethylpyrazol-5-yl)sulfanylacetate
CID 312118
5-Ethylsulfonyl-1,3-dimethylpyrazol-4-amine
CID 43553926
1,3-Dimethyl-5-propylsulfonylpyrazol-4-amine
CID 43553928
[(1,3-Dimethyl-4-nitro-1H-pyrazol-5-YL)sulfanyl]acetic acid
CID 43554068
5-Butan-2-ylsulfanyl-1,3-dimethylpyrazol-4-amine
CID 43554539
5-Ethylsulfanyl-1,3-dimethylpyrazol-4-amine
CID 43554540
5-Tert-butylsulfanyl-1,3-dimethylpyrazol-4-amine
CID 43554541
1,3-Dimethyl-5-propylsulfanylpyrazol-4-amine
CID 43554542
1,3-Dimethyl-5-(2-methylpropylsulfanyl)pyrazol-4-amine
CID 43554546

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-amino-1,3-dimethylpyrazol-5-yl)sulfanylacetate?
The IUPAC name of methyl 2-(4-amino-1,3-dimethylpyrazol-5-yl)sulfanylacetate (CID 43617917) is methyl 2-(4-amino-1,3-dimethylpyrazol-5-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(4-amino-1,3-dimethylpyrazol-5-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(4-amino-1,3-dimethylpyrazol-5-yl)sulfanylacetate is COC(=O)CSc1c(N)c(C)nn1C.
What is the InChIKey of methyl 2-(4-amino-1,3-dimethylpyrazol-5-yl)sulfanylacetate?
The InChIKey is INBQGRONBPNECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-5-7(9)8(11(2)10-5)14-4-6(12)13-3/h4,9H2,1-3H3.
What are the key properties of methyl 2-(4-amino-1,3-dimethylpyrazol-5-yl)sulfanylacetate?
methyl 2-(4-amino-1,3-dimethylpyrazol-5-yl)sulfanylacetate has a molecular weight of 215.28 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-amino-1,3-dimethylpyrazol-5-yl)sulfanylacetate is sourced from PubChem (CID 43617917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).