3-[4-(2-propan-2-ylpyrazol-3-yl)phenoxy]propanoic acid

C15H18N2O3 — CID 167843899

IUPAC3-[4-(2-propan-2-ylpyrazol-3-yl)phenoxy]propanoic acid
SMILESCC(C)n1nccc1-c1ccc(OCCC(=O)O)cc1
InChIInChI=1S/C15H18N2O3/c1-11(2)17-14(7-9-16-17)12-3-5-13(6-4-12)20-10-8-15(18)19/h3-7,9,11H,8,10H2,1-2H3,(H,18,19)
InChIKeyVMVHPSDQKCAMKN-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.98
Rot. Bonds6

About 3-[4-(2-propan-2-ylpyrazol-3-yl)phenoxy]propanoic acid

3-[4-(2-propan-2-ylpyrazol-3-yl)phenoxy]propanoic acid (PubChem CID 167843899) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[4-(2-propan-2-ylpyrazol-3-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-propan-2-ylpyrazol-3-yl)phenoxy]propanoic acid
PubChem CID167843899
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-[4-(2-propan-2-ylpyrazol-3-yl)phenoxy]propanoic acid
SMILESCC(C)n1nccc1-c1ccc(OCCC(=O)O)cc1
InChIInChI=1S/C15H18N2O3/c1-11(2)17-14(7-9-16-17)12-3-5-13(6-4-12)20-10-8-15(18)19/h3-7,9,11H,8,10H2,1-2H3,(H,18,19)
InChIKeyVMVHPSDQKCAMKN-UHFFFAOYSA-N
XLogP2.98
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-propan-2-ylpyrazol-3-yl)phenoxy]propanoic acid?
The IUPAC name of 3-[4-(2-propan-2-ylpyrazol-3-yl)phenoxy]propanoic acid (CID 167843899) is 3-[4-(2-propan-2-ylpyrazol-3-yl)phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-(2-propan-2-ylpyrazol-3-yl)phenoxy]propanoic acid?
The canonical SMILES for 3-[4-(2-propan-2-ylpyrazol-3-yl)phenoxy]propanoic acid is CC(C)n1nccc1-c1ccc(OCCC(=O)O)cc1.
What is the InChIKey of 3-[4-(2-propan-2-ylpyrazol-3-yl)phenoxy]propanoic acid?
The InChIKey is VMVHPSDQKCAMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-11(2)17-14(7-9-16-17)12-3-5-13(6-4-12)20-10-8-15(18)19/h3-7,9,11H,8,10H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-(2-propan-2-ylpyrazol-3-yl)phenoxy]propanoic acid?
3-[4-(2-propan-2-ylpyrazol-3-yl)phenoxy]propanoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-propan-2-ylpyrazol-3-yl)phenoxy]propanoic acid is sourced from PubChem (CID 167843899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).