methyl 3-(4-amino-1-methyl-3-propylpyrazol-5-yl)sulfanylpropanoate

C11H19N3O2S — CID 66018935

IUPACmethyl 3-(4-amino-1-methyl-3-propylpyrazol-5-yl)sulfanylpropanoate
SMILESCCCc1nn(C)c(SCCC(=O)OC)c1N
InChIInChI=1S/C11H19N3O2S/c1-4-5-8-10(12)11(14(2)13-8)17-7-6-9(15)16-3/h4-7,12H2,1-3H3
InChIKeyNPARQTIYKCNRST-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.61
Rot. Bonds6

About methyl 3-(4-amino-1-methyl-3-propylpyrazol-5-yl)sulfanylpropanoate

methyl 3-(4-amino-1-methyl-3-propylpyrazol-5-yl)sulfanylpropanoate (PubChem CID 66018935) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is methyl 3-(4-amino-1-methyl-3-propylpyrazol-5-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-1-methyl-3-propylpyrazol-5-yl)sulfanylpropanoate
PubChem CID66018935
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Namemethyl 3-(4-amino-1-methyl-3-propylpyrazol-5-yl)sulfanylpropanoate
SMILESCCCc1nn(C)c(SCCC(=O)OC)c1N
InChIInChI=1S/C11H19N3O2S/c1-4-5-8-10(12)11(14(2)13-8)17-7-6-9(15)16-3/h4-7,12H2,1-3H3
InChIKeyNPARQTIYKCNRST-UHFFFAOYSA-N
XLogP1.61
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.61
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-(4-amino-1,3-dimethylpyrazol-5-yl)sulfanylacetate
CID 312118
Methyl 3-(4-amino-1,3-dimethylpyrazol-5-yl)sulfanylpropanoate
CID 43617655
Methyl 2-(4-amino-1,3-dimethylpyrazol-5-yl)sulfanylacetate
CID 43617917
1-Methyl-3-propan-2-yl-5-propylsulfanylpyrazol-4-amine
CID 66010808
1-Methyl-5-(oxan-4-ylsulfanyl)-3-propan-2-ylpyrazol-4-amine
CID 66010812
1-Methyl-5-(2-methylpropylsulfanyl)-3-propan-2-ylpyrazol-4-amine
CID 66011003
5-(2-Methoxyethylsulfanyl)-1-methyl-3-propan-2-ylpyrazol-4-amine
CID 66011394
5-(3-Methoxypropylsulfanyl)-1-methyl-3-propan-2-ylpyrazol-4-amine
CID 66011396
5-Butylsulfanyl-1-methyl-3-propan-2-ylpyrazol-4-amine
CID 66011590
2-(4-Amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylethanol
CID 66011591
Methyl 3-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylpropanoate
CID 66011592

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-1-methyl-3-propylpyrazol-5-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(4-amino-1-methyl-3-propylpyrazol-5-yl)sulfanylpropanoate (CID 66018935) is methyl 3-(4-amino-1-methyl-3-propylpyrazol-5-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(4-amino-1-methyl-3-propylpyrazol-5-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(4-amino-1-methyl-3-propylpyrazol-5-yl)sulfanylpropanoate is CCCc1nn(C)c(SCCC(=O)OC)c1N.
What is the InChIKey of methyl 3-(4-amino-1-methyl-3-propylpyrazol-5-yl)sulfanylpropanoate?
The InChIKey is NPARQTIYKCNRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-4-5-8-10(12)11(14(2)13-8)17-7-6-9(15)16-3/h4-7,12H2,1-3H3.
What are the key properties of methyl 3-(4-amino-1-methyl-3-propylpyrazol-5-yl)sulfanylpropanoate?
methyl 3-(4-amino-1-methyl-3-propylpyrazol-5-yl)sulfanylpropanoate has a molecular weight of 257.36 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-1-methyl-3-propylpyrazol-5-yl)sulfanylpropanoate is sourced from PubChem (CID 66018935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).