methyl 3-pyrazolo[1,5-a]pyrazin-4-ylsulfanylbutanoate

C11H13N3O2S — CID 104730121

IUPACmethyl 3-pyrazolo[1,5-a]pyrazin-4-ylsulfanylbutanoate
SMILESCOC(=O)CC(C)Sc1nccn2nccc12
InChIInChI=1S/C11H13N3O2S/c1-8(7-10(15)16-2)17-11-9-3-4-13-14(9)6-5-12-11/h3-6,8H,7H2,1-2H3
InChIKeyPTWQOLDBGNKGCQ-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.77
Rot. Bonds4

About methyl 3-pyrazolo[1,5-a]pyrazin-4-ylsulfanylbutanoate

methyl 3-pyrazolo[1,5-a]pyrazin-4-ylsulfanylbutanoate (PubChem CID 104730121) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is methyl 3-pyrazolo[1,5-a]pyrazin-4-ylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 3-pyrazolo[1,5-a]pyrazin-4-ylsulfanylbutanoate
PubChem CID104730121
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Namemethyl 3-pyrazolo[1,5-a]pyrazin-4-ylsulfanylbutanoate
SMILESCOC(=O)CC(C)Sc1nccn2nccc12
InChIInChI=1S/C11H13N3O2S/c1-8(7-10(15)16-2)17-11-9-3-4-13-14(9)6-5-12-11/h3-6,8H,7H2,1-2H3
InChIKeyPTWQOLDBGNKGCQ-UHFFFAOYSA-N
XLogP1.77
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(Trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid
CID 104730119
Methyl 3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoate
CID 104730123
Methyl 2-methyl-3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoate
CID 104730128
2-[2-(Trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid
CID 105354935
Methyl 2-pyrazolo[1,5-d][1,2,4]triazin-4-ylsulfanylacetate
CID 21788243
3-Pyrazolo[1,5-a]pyrazin-4-ylsulfanylpropanoic acid
CID 104730073
3-(2-Methylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylpropanoic acid
CID 104730074
2-Pyrazolo[1,5-a]pyrazin-4-ylsulfanylpropanoic acid
CID 104730078
2-(2-Methylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylpropanoic acid
CID 104730079
2-Pyrazolo[1,5-a]pyrazin-4-ylsulfanylacetic acid
CID 104730082
2-(2-Methylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylacetic acid
CID 104730083
2-Methyl-3-pyrazolo[1,5-a]pyrazin-4-ylsulfanylpropanoic acid
CID 104730106

Frequently Asked Questions

What is the IUPAC name of methyl 3-pyrazolo[1,5-a]pyrazin-4-ylsulfanylbutanoate?
The IUPAC name of methyl 3-pyrazolo[1,5-a]pyrazin-4-ylsulfanylbutanoate (CID 104730121) is methyl 3-pyrazolo[1,5-a]pyrazin-4-ylsulfanylbutanoate.
What is the SMILES notation for methyl 3-pyrazolo[1,5-a]pyrazin-4-ylsulfanylbutanoate?
The canonical SMILES for methyl 3-pyrazolo[1,5-a]pyrazin-4-ylsulfanylbutanoate is COC(=O)CC(C)Sc1nccn2nccc12.
What is the InChIKey of methyl 3-pyrazolo[1,5-a]pyrazin-4-ylsulfanylbutanoate?
The InChIKey is PTWQOLDBGNKGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-8(7-10(15)16-2)17-11-9-3-4-13-14(9)6-5-12-11/h3-6,8H,7H2,1-2H3.
What are the key properties of methyl 3-pyrazolo[1,5-a]pyrazin-4-ylsulfanylbutanoate?
methyl 3-pyrazolo[1,5-a]pyrazin-4-ylsulfanylbutanoate has a molecular weight of 251.31 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-pyrazolo[1,5-a]pyrazin-4-ylsulfanylbutanoate is sourced from PubChem (CID 104730121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).