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

C14H16N2O3 — CID 167786026

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)phenoxy]propanoic acid
SMILESCc1c(-c2ccc(OCCC(=O)O)cc2)cnn1C
InChIInChI=1S/C14H16N2O3/c1-10-13(9-15-16(10)2)11-3-5-12(6-4-11)19-8-7-14(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyIISYZMLXCBRMET-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.25
Rot. Bonds5

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

3-[4-(1,5-dimethylpyrazol-4-yl)phenoxy]propanoic acid (PubChem CID 167786026) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)phenoxy]propanoic acid
PubChem CID167786026
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)phenoxy]propanoic acid
SMILESCc1c(-c2ccc(OCCC(=O)O)cc2)cnn1C
InChIInChI=1S/C14H16N2O3/c1-10-13(9-15-16(10)2)11-3-5-12(6-4-11)19-8-7-14(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyIISYZMLXCBRMET-UHFFFAOYSA-N
XLogP2.25
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(3,4-dimethylphenyl)phenoxy]propanoic acid
CID 39369403
4-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazol-5-amine
CID 117370752
3-[4-(1-methylbenzimidazol-2-yl)phenoxy]propanoic acid
CID 167855437
3-[4-(2-propan-2-ylpyrazol-3-yl)phenoxy]propanoic acid
CID 167843899
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
3-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]propanoic acid
CID 83967585
[4-(1,5-dimethylpyrazol-4-yl)phenyl]methanamine
CID 66097207
3-[4-(5-chloro-2-fluorophenyl)phenoxy]propanoic acid
CID 171854747
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
2-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenoxy]ethanol
CID 109482346
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
3-[4-(4-chloro-2-fluorophenyl)phenoxy]propanoic acid
CID 171854743

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)phenoxy]propanoic acid?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)phenoxy]propanoic acid (CID 167786026) is 3-[4-(1,5-dimethylpyrazol-4-yl)phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)phenoxy]propanoic acid?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)phenoxy]propanoic acid is Cc1c(-c2ccc(OCCC(=O)O)cc2)cnn1C.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)phenoxy]propanoic acid?
The InChIKey is IISYZMLXCBRMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10-13(9-15-16(10)2)11-3-5-12(6-4-11)19-8-7-14(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)phenoxy]propanoic acid?
3-[4-(1,5-dimethylpyrazol-4-yl)phenoxy]propanoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,5-dimethylpyrazol-4-yl)phenoxy]propanoic acid is sourced from PubChem (CID 167786026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).