3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid

C17H15ClN4O2 — CID 24894144

IUPAC3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid
SMILESCc1ccc(-c2cc(CCC(=O)O)nn2-c2ccc(Cl)nn2)cc1
InChIInChI=1S/C17H15ClN4O2/c1-11-2-4-12(5-3-11)14-10-13(6-9-17(23)24)21-22(14)16-8-7-15(18)19-20-16/h2-5,7-8,10H,6,9H2,1H3,(H,23,24)
InChIKeyXNPXRPOMKJABBD-UHFFFAOYSA-N
MW342.79 g/mol
LogP3.31
Rot. Bonds5

About 3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid

3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid (PubChem CID 24894144) has the molecular formula C17H15ClN4O2 and a molecular weight of 342.79 g/mol. Its IUPAC name is 3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid
PubChem CID24894144
Molecular FormulaC17H15ClN4O2
Molecular Weight342.79 g/mol
Exact Mass342.09
IUPAC Name3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid
SMILESCc1ccc(-c2cc(CCC(=O)O)nn2-c2ccc(Cl)nn2)cc1
InChIInChI=1S/C17H15ClN4O2/c1-11-2-4-12(5-3-11)14-10-13(6-9-17(23)24)21-22(14)16-8-7-15(18)19-20-16/h2-5,7-8,10H,6,9H2,1H3,(H,23,24)
InChIKeyXNPXRPOMKJABBD-UHFFFAOYSA-N
XLogP3.31
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid (CID 24894144) is 3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid is Cc1ccc(-c2cc(CCC(=O)O)nn2-c2ccc(Cl)nn2)cc1.
What is the InChIKey of 3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid?
The InChIKey is XNPXRPOMKJABBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2/c1-11-2-4-12(5-3-11)14-10-13(6-9-17(23)24)21-22(14)16-8-7-15(18)19-20-16/h2-5,7-8,10H,6,9H2,1H3,(H,23,24).
What are the key properties of 3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid?
3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid has a molecular weight of 342.79 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-chloropyridazin-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid is sourced from PubChem (CID 24894144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).