2-[3-(7-oxabicyclo[2.2.1]heptan-1-yl)pyrazol-1-yl]propanoic acid

C12H16N2O3 — CID 170756325

IUPAC2-[3-(7-oxabicyclo[2.2.1]heptan-1-yl)pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1ccc(C23CCC(CC2)O3)n1
InChIInChI=1S/C12H16N2O3/c1-8(11(15)16)14-7-4-10(13-14)12-5-2-9(17-12)3-6-12/h4,7-9H,2-3,5-6H2,1H3,(H,15,16)
InChIKeyCLNBLIRKLFCOSO-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.70
Rot. Bonds3

About 2-[3-(7-oxabicyclo[2.2.1]heptan-1-yl)pyrazol-1-yl]propanoic acid

2-[3-(7-oxabicyclo[2.2.1]heptan-1-yl)pyrazol-1-yl]propanoic acid (PubChem CID 170756325) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[3-(7-oxabicyclo[2.2.1]heptan-1-yl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-(7-oxabicyclo[2.2.1]heptan-1-yl)pyrazol-1-yl]propanoic acid
PubChem CID170756325
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-[3-(7-oxabicyclo[2.2.1]heptan-1-yl)pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1ccc(C23CCC(CC2)O3)n1
InChIInChI=1S/C12H16N2O3/c1-8(11(15)16)14-7-4-10(13-14)12-5-2-9(17-12)3-6-12/h4,7-9H,2-3,5-6H2,1H3,(H,15,16)
InChIKeyCLNBLIRKLFCOSO-UHFFFAOYSA-N
XLogP1.70
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-oxabicyclo[2.2.1]heptan-1-yl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[3-(7-oxabicyclo[2.2.1]heptan-1-yl)pyrazol-1-yl]propanoic acid (CID 170756325) is 2-[3-(7-oxabicyclo[2.2.1]heptan-1-yl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[3-(7-oxabicyclo[2.2.1]heptan-1-yl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[3-(7-oxabicyclo[2.2.1]heptan-1-yl)pyrazol-1-yl]propanoic acid is CC(C(=O)O)n1ccc(C23CCC(CC2)O3)n1.
What is the InChIKey of 2-[3-(7-oxabicyclo[2.2.1]heptan-1-yl)pyrazol-1-yl]propanoic acid?
The InChIKey is CLNBLIRKLFCOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(11(15)16)14-7-4-10(13-14)12-5-2-9(17-12)3-6-12/h4,7-9H,2-3,5-6H2,1H3,(H,15,16).
What are the key properties of 2-[3-(7-oxabicyclo[2.2.1]heptan-1-yl)pyrazol-1-yl]propanoic acid?
2-[3-(7-oxabicyclo[2.2.1]heptan-1-yl)pyrazol-1-yl]propanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-oxabicyclo[2.2.1]heptan-1-yl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 170756325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).