methyl 3-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylpropanoate

C11H19N3O2S — CID 66011592

IUPACmethyl 3-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1c(N)c(C(C)C)nn1C
InChIInChI=1S/C11H19N3O2S/c1-7(2)10-9(12)11(14(3)13-10)17-6-5-8(15)16-4/h7H,5-6,12H2,1-4H3
InChIKeyRGVGZXBCVUSTEQ-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.78
Rot. Bonds5

About methyl 3-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylpropanoate

methyl 3-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylpropanoate (PubChem CID 66011592) 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-propan-2-ylpyrazol-5-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylpropanoate
PubChem CID66011592
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Namemethyl 3-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1c(N)c(C(C)C)nn1C
InChIInChI=1S/C11H19N3O2S/c1-7(2)10-9(12)11(14(3)13-10)17-6-5-8(15)16-4/h7H,5-6,12H2,1-4H3
InChIKeyRGVGZXBCVUSTEQ-UHFFFAOYSA-N
XLogP1.78
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylpropanoate (CID 66011592) is methyl 3-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylpropanoate is COC(=O)CCSc1c(N)c(C(C)C)nn1C.
What is the InChIKey of methyl 3-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylpropanoate?
The InChIKey is RGVGZXBCVUSTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-7(2)10-9(12)11(14(3)13-10)17-6-5-8(15)16-4/h7H,5-6,12H2,1-4H3.
What are the key properties of methyl 3-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylpropanoate?
methyl 3-(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)sulfanylpropanoate has a molecular weight of 257.36 g/mol, XLogP of 1.78, 5 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-propan-2-ylpyrazol-5-yl)sulfanylpropanoate is sourced from PubChem (CID 66011592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).