2-(3-propyl-1-pyrazin-2-ylpyrazol-5-yl)sulfanylacetic acid

C12H14N4O2S — CID 81042549

IUPAC2-(3-propyl-1-pyrazin-2-ylpyrazol-5-yl)sulfanylacetic acid
SMILESCCCc1cc(SCC(=O)O)n(-c2cnccn2)n1
InChIInChI=1S/C12H14N4O2S/c1-2-3-9-6-11(19-8-12(17)18)16(15-9)10-7-13-4-5-14-10/h4-7H,2-3,8H2,1H3,(H,17,18)
InChIKeyLWKGJPGRGSZBLZ-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.79
Rot. Bonds6

About 2-(3-propyl-1-pyrazin-2-ylpyrazol-5-yl)sulfanylacetic acid

2-(3-propyl-1-pyrazin-2-ylpyrazol-5-yl)sulfanylacetic acid (PubChem CID 81042549) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 2-(3-propyl-1-pyrazin-2-ylpyrazol-5-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(3-propyl-1-pyrazin-2-ylpyrazol-5-yl)sulfanylacetic acid
PubChem CID81042549
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name2-(3-propyl-1-pyrazin-2-ylpyrazol-5-yl)sulfanylacetic acid
SMILESCCCc1cc(SCC(=O)O)n(-c2cnccn2)n1
InChIInChI=1S/C12H14N4O2S/c1-2-3-9-6-11(19-8-12(17)18)16(15-9)10-7-13-4-5-14-10/h4-7H,2-3,8H2,1H3,(H,17,18)
InChIKeyLWKGJPGRGSZBLZ-UHFFFAOYSA-N
XLogP1.79
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-propyl-1-pyrazin-2-ylpyrazol-5-yl)sulfanylacetic acid?
The IUPAC name of 2-(3-propyl-1-pyrazin-2-ylpyrazol-5-yl)sulfanylacetic acid (CID 81042549) is 2-(3-propyl-1-pyrazin-2-ylpyrazol-5-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(3-propyl-1-pyrazin-2-ylpyrazol-5-yl)sulfanylacetic acid?
The canonical SMILES for 2-(3-propyl-1-pyrazin-2-ylpyrazol-5-yl)sulfanylacetic acid is CCCc1cc(SCC(=O)O)n(-c2cnccn2)n1.
What is the InChIKey of 2-(3-propyl-1-pyrazin-2-ylpyrazol-5-yl)sulfanylacetic acid?
The InChIKey is LWKGJPGRGSZBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-2-3-9-6-11(19-8-12(17)18)16(15-9)10-7-13-4-5-14-10/h4-7H,2-3,8H2,1H3,(H,17,18).
What are the key properties of 2-(3-propyl-1-pyrazin-2-ylpyrazol-5-yl)sulfanylacetic acid?
2-(3-propyl-1-pyrazin-2-ylpyrazol-5-yl)sulfanylacetic acid has a molecular weight of 278.34 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propyl-1-pyrazin-2-ylpyrazol-5-yl)sulfanylacetic acid is sourced from PubChem (CID 81042549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).