3-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylbutanoic acid

C11H13N3O2S — CID 104730117

IUPAC3-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylbutanoic acid
SMILESCc1cc2c(SC(C)CC(=O)O)nccn2n1
InChIInChI=1S/C11H13N3O2S/c1-7-5-9-11(12-3-4-14(9)13-7)17-8(2)6-10(15)16/h3-5,8H,6H2,1-2H3,(H,15,16)
InChIKeyGUTMNSBWNPPEPE-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.99
Rot. Bonds4

About 3-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylbutanoic acid

3-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylbutanoic acid (PubChem CID 104730117) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylbutanoic acid
PubChem CID104730117
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name3-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylbutanoic acid
SMILESCc1cc2c(SC(C)CC(=O)O)nccn2n1
InChIInChI=1S/C11H13N3O2S/c1-7-5-9-11(12-3-4-14(9)13-7)17-8(2)6-10(15)16/h3-5,8H,6H2,1-2H3,(H,15,16)
InChIKeyGUTMNSBWNPPEPE-UHFFFAOYSA-N
XLogP1.99
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylbutanoic acid?
The IUPAC name of 3-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylbutanoic acid (CID 104730117) is 3-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylbutanoic acid.
What is the SMILES notation for 3-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylbutanoic acid?
The canonical SMILES for 3-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylbutanoic acid is Cc1cc2c(SC(C)CC(=O)O)nccn2n1.
What is the InChIKey of 3-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylbutanoic acid?
The InChIKey is GUTMNSBWNPPEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-7-5-9-11(12-3-4-14(9)13-7)17-8(2)6-10(15)16/h3-5,8H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylbutanoic acid?
3-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylbutanoic acid has a molecular weight of 251.31 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)sulfanylbutanoic acid is sourced from PubChem (CID 104730117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).