3-[1-(6-methylsulfanylpyridazin-3-yl)-5-phenylpyrazol-3-yl]propanoic acid

C17H16N4O2S — CID 46919071

IUPAC3-[1-(6-methylsulfanylpyridazin-3-yl)-5-phenylpyrazol-3-yl]propanoic acid
SMILESCSc1ccc(-n2nc(CCC(=O)O)cc2-c2ccccc2)nn1
InChIInChI=1S/C17H16N4O2S/c1-24-16-9-8-15(18-19-16)21-14(12-5-3-2-4-6-12)11-13(20-21)7-10-17(22)23/h2-6,8-9,11H,7,10H2,1H3,(H,22,23)
InChIKeyHAVLMXGPKNBLNI-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.07
Rot. Bonds6

About 3-[1-(6-methylsulfanylpyridazin-3-yl)-5-phenylpyrazol-3-yl]propanoic acid

3-[1-(6-methylsulfanylpyridazin-3-yl)-5-phenylpyrazol-3-yl]propanoic acid (PubChem CID 46919071) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 3-[1-(6-methylsulfanylpyridazin-3-yl)-5-phenylpyrazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(6-methylsulfanylpyridazin-3-yl)-5-phenylpyrazol-3-yl]propanoic acid
PubChem CID46919071
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name3-[1-(6-methylsulfanylpyridazin-3-yl)-5-phenylpyrazol-3-yl]propanoic acid
SMILESCSc1ccc(-n2nc(CCC(=O)O)cc2-c2ccccc2)nn1
InChIInChI=1S/C17H16N4O2S/c1-24-16-9-8-15(18-19-16)21-14(12-5-3-2-4-6-12)11-13(20-21)7-10-17(22)23/h2-6,8-9,11H,7,10H2,1H3,(H,22,23)
InChIKeyHAVLMXGPKNBLNI-UHFFFAOYSA-N
XLogP3.07
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-methylsulfanylpyridazin-3-yl)-5-phenylpyrazol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(6-methylsulfanylpyridazin-3-yl)-5-phenylpyrazol-3-yl]propanoic acid (CID 46919071) is 3-[1-(6-methylsulfanylpyridazin-3-yl)-5-phenylpyrazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(6-methylsulfanylpyridazin-3-yl)-5-phenylpyrazol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(6-methylsulfanylpyridazin-3-yl)-5-phenylpyrazol-3-yl]propanoic acid is CSc1ccc(-n2nc(CCC(=O)O)cc2-c2ccccc2)nn1.
What is the InChIKey of 3-[1-(6-methylsulfanylpyridazin-3-yl)-5-phenylpyrazol-3-yl]propanoic acid?
The InChIKey is HAVLMXGPKNBLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-24-16-9-8-15(18-19-16)21-14(12-5-3-2-4-6-12)11-13(20-21)7-10-17(22)23/h2-6,8-9,11H,7,10H2,1H3,(H,22,23).
What are the key properties of 3-[1-(6-methylsulfanylpyridazin-3-yl)-5-phenylpyrazol-3-yl]propanoic acid?
3-[1-(6-methylsulfanylpyridazin-3-yl)-5-phenylpyrazol-3-yl]propanoic acid has a molecular weight of 340.41 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-methylsulfanylpyridazin-3-yl)-5-phenylpyrazol-3-yl]propanoic acid is sourced from PubChem (CID 46919071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).