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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Related Compounds

3-(4-propan-2-ylphenoxy)propanoic acid
CID 16777434
2-[4-(2-carboxyethoxy)phenoxy]propanoic acid
CID 69292978
3-[4-(1,5-dimethylpyrazol-4-yl)phenoxy]propanoic acid
CID 167786026
3-[4-(3,4-dimethylphenyl)phenoxy]propanoic acid
CID 39369403
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 134159741
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
3-[4-[(4-butoxyphenyl)diazenyl]phenoxy]propanoic acid
CID 177145662
3-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]propanoic acid
CID 83967585
3-[4-(1-methylbenzimidazol-2-yl)phenoxy]propanoic acid
CID 167855437
4-[3-(2-methylpyrazol-3-yl)phenoxy]butanoic acid
CID 146135655
3-(4-propanoylphenoxy)propanoic acid
CID 3050237
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 18166272

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).