2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]propanoic acid

C17H15ClN4O2 — CID 86642724

IUPAC2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2ccc(Cl)nn2)c(-c2ccccc2)c1C(C)C(=O)O
InChIInChI=1S/C17H15ClN4O2/c1-10(17(23)24)15-11(2)21-22(14-9-8-13(18)19-20-14)16(15)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,23,24)
InChIKeyIXYTUZWGYQHQTK-UHFFFAOYSA-N
MW342.79 g/mol
LogP3.48
Rot. Bonds4

About 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]propanoic acid

2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]propanoic acid (PubChem CID 86642724) has the molecular formula C17H15ClN4O2 and a molecular weight of 342.79 g/mol. Its IUPAC name is 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]propanoic acid
PubChem CID86642724
Molecular FormulaC17H15ClN4O2
Molecular Weight342.79 g/mol
Exact Mass342.09
IUPAC Name2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2ccc(Cl)nn2)c(-c2ccccc2)c1C(C)C(=O)O
InChIInChI=1S/C17H15ClN4O2/c1-10(17(23)24)15-11(2)21-22(14-9-8-13(18)19-20-14)16(15)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,23,24)
InChIKeyIXYTUZWGYQHQTK-UHFFFAOYSA-N
XLogP3.48
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]propanoic acid?
The IUPAC name of 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]propanoic acid (CID 86642724) is 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]propanoic acid is Cc1nn(-c2ccc(Cl)nn2)c(-c2ccccc2)c1C(C)C(=O)O.
What is the InChIKey of 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]propanoic acid?
The InChIKey is IXYTUZWGYQHQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2/c1-10(17(23)24)15-11(2)21-22(14-9-8-13(18)19-20-14)16(15)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,23,24).
What are the key properties of 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]propanoic acid?
2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]propanoic acid has a molecular weight of 342.79 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chloropyridazin-3-yl)-3-methyl-5-phenylpyrazol-4-yl]propanoic acid is sourced from PubChem (CID 86642724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).