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

C16H12ClFN4O2 — CID 46918794

IUPAC3-[1-(6-chloropyridazin-3-yl)-5-(4-fluorophenyl)pyrazol-3-yl]propanoic acid
SMILESO=C(O)CCc1cc(-c2ccc(F)cc2)n(-c2ccc(Cl)nn2)n1
InChIInChI=1S/C16H12ClFN4O2/c17-14-6-7-15(20-19-14)22-13(10-1-3-11(18)4-2-10)9-12(21-22)5-8-16(23)24/h1-4,6-7,9H,5,8H2,(H,23,24)
InChIKeyRIDOWHYAPFADQF-UHFFFAOYSA-N
MW346.75 g/mol
LogP3.14
Rot. Bonds5

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

3-[1-(6-chloropyridazin-3-yl)-5-(4-fluorophenyl)pyrazol-3-yl]propanoic acid (PubChem CID 46918794) has the molecular formula C16H12ClFN4O2 and a molecular weight of 346.75 g/mol. Its IUPAC name is 3-[1-(6-chloropyridazin-3-yl)-5-(4-fluorophenyl)pyrazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(6-chloropyridazin-3-yl)-5-(4-fluorophenyl)pyrazol-3-yl]propanoic acid
PubChem CID46918794
Molecular FormulaC16H12ClFN4O2
Molecular Weight346.75 g/mol
Exact Mass346.06
IUPAC Name3-[1-(6-chloropyridazin-3-yl)-5-(4-fluorophenyl)pyrazol-3-yl]propanoic acid
SMILESO=C(O)CCc1cc(-c2ccc(F)cc2)n(-c2ccc(Cl)nn2)n1
InChIInChI=1S/C16H12ClFN4O2/c17-14-6-7-15(20-19-14)22-13(10-1-3-11(18)4-2-10)9-12(21-22)5-8-16(23)24/h1-4,6-7,9H,5,8H2,(H,23,24)
InChIKeyRIDOWHYAPFADQF-UHFFFAOYSA-N
XLogP3.14
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.75
LogP ≤ 53.14
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-fluorophenyl)pyrazol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(6-chloropyridazin-3-yl)-5-(4-fluorophenyl)pyrazol-3-yl]propanoic acid (CID 46918794) is 3-[1-(6-chloropyridazin-3-yl)-5-(4-fluorophenyl)pyrazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(6-chloropyridazin-3-yl)-5-(4-fluorophenyl)pyrazol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(6-chloropyridazin-3-yl)-5-(4-fluorophenyl)pyrazol-3-yl]propanoic acid is O=C(O)CCc1cc(-c2ccc(F)cc2)n(-c2ccc(Cl)nn2)n1.
What is the InChIKey of 3-[1-(6-chloropyridazin-3-yl)-5-(4-fluorophenyl)pyrazol-3-yl]propanoic acid?
The InChIKey is RIDOWHYAPFADQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O2/c17-14-6-7-15(20-19-14)22-13(10-1-3-11(18)4-2-10)9-12(21-22)5-8-16(23)24/h1-4,6-7,9H,5,8H2,(H,23,24).
What are the key properties of 3-[1-(6-chloropyridazin-3-yl)-5-(4-fluorophenyl)pyrazol-3-yl]propanoic acid?
3-[1-(6-chloropyridazin-3-yl)-5-(4-fluorophenyl)pyrazol-3-yl]propanoic acid has a molecular weight of 346.75 g/mol, XLogP of 3.14, 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-fluorophenyl)pyrazol-3-yl]propanoic acid is sourced from PubChem (CID 46918794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).