3-(6-oxo-3-propan-2-yl-1H-pyridazin-5-yl)propanoic acid

C10H14N2O3 — CID 82443108

IUPAC3-(6-oxo-3-propan-2-yl-1H-pyridazin-5-yl)propanoic acid
SMILESCC(C)c1cc(CCC(=O)O)c(=O)[nH]n1
InChIInChI=1S/C10H14N2O3/c1-6(2)8-5-7(3-4-9(13)14)10(15)12-11-8/h5-6H,3-4H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyBJSCTPILAIHDAL-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.91
Rot. Bonds4

About 3-(6-oxo-3-propan-2-yl-1H-pyridazin-5-yl)propanoic acid

3-(6-oxo-3-propan-2-yl-1H-pyridazin-5-yl)propanoic acid (PubChem CID 82443108) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-(6-oxo-3-propan-2-yl-1H-pyridazin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-oxo-3-propan-2-yl-1H-pyridazin-5-yl)propanoic acid
PubChem CID82443108
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name3-(6-oxo-3-propan-2-yl-1H-pyridazin-5-yl)propanoic acid
SMILESCC(C)c1cc(CCC(=O)O)c(=O)[nH]n1
InChIInChI=1S/C10H14N2O3/c1-6(2)8-5-7(3-4-9(13)14)10(15)12-11-8/h5-6H,3-4H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyBJSCTPILAIHDAL-UHFFFAOYSA-N
XLogP0.91
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-oxo-3-propan-2-yl-1H-pyridazin-5-yl)propanoic acid?
The IUPAC name of 3-(6-oxo-3-propan-2-yl-1H-pyridazin-5-yl)propanoic acid (CID 82443108) is 3-(6-oxo-3-propan-2-yl-1H-pyridazin-5-yl)propanoic acid.
What is the SMILES notation for 3-(6-oxo-3-propan-2-yl-1H-pyridazin-5-yl)propanoic acid?
The canonical SMILES for 3-(6-oxo-3-propan-2-yl-1H-pyridazin-5-yl)propanoic acid is CC(C)c1cc(CCC(=O)O)c(=O)[nH]n1.
What is the InChIKey of 3-(6-oxo-3-propan-2-yl-1H-pyridazin-5-yl)propanoic acid?
The InChIKey is BJSCTPILAIHDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-6(2)8-5-7(3-4-9(13)14)10(15)12-11-8/h5-6H,3-4H2,1-2H3,(H,12,15)(H,13,14).
What are the key properties of 3-(6-oxo-3-propan-2-yl-1H-pyridazin-5-yl)propanoic acid?
3-(6-oxo-3-propan-2-yl-1H-pyridazin-5-yl)propanoic acid has a molecular weight of 210.23 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxo-3-propan-2-yl-1H-pyridazin-5-yl)propanoic acid is sourced from PubChem (CID 82443108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).