3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid

C12H13ClN4O2 — CID 16789331

IUPAC3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2ccc(Cl)nn2)c(C)c1CCC(=O)O
InChIInChI=1S/C12H13ClN4O2/c1-7-9(3-6-12(18)19)8(2)17(16-7)11-5-4-10(13)14-15-11/h4-5H,3,6H2,1-2H3,(H,18,19)
InChIKeyIXYBWRJKTRQMTF-UHFFFAOYSA-N
MW280.71 g/mol
LogP1.95
Rot. Bonds4

About 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid

3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid (PubChem CID 16789331) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.71 g/mol. Its IUPAC name is 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
PubChem CID16789331
Molecular FormulaC12H13ClN4O2
Molecular Weight280.71 g/mol
Exact Mass280.07
IUPAC Name3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2ccc(Cl)nn2)c(C)c1CCC(=O)O
InChIInChI=1S/C12H13ClN4O2/c1-7-9(3-6-12(18)19)8(2)17(16-7)11-5-4-10(13)14-15-11/h4-5H,3,6H2,1-2H3,(H,18,19)
InChIKeyIXYBWRJKTRQMTF-UHFFFAOYSA-N
XLogP1.95
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 51.95
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)-3,5-dimethylpyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid (CID 16789331) is 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid is Cc1nn(-c2ccc(Cl)nn2)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
The InChIKey is IXYBWRJKTRQMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-7-9(3-6-12(18)19)8(2)17(16-7)11-5-4-10(13)14-15-11/h4-5H,3,6H2,1-2H3,(H,18,19).
What are the key properties of 3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid has a molecular weight of 280.71 g/mol, XLogP of 1.95, 4 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)-3,5-dimethylpyrazol-4-yl]propanoic acid is sourced from PubChem (CID 16789331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).