3-[2-[2-(2-methylpyrazol-3-yl)phenoxy]ethoxy]propanoic acid

C15H18N2O4 — CID 167855101

IUPAC3-[2-[2-(2-methylpyrazol-3-yl)phenoxy]ethoxy]propanoic acid
SMILESCn1nccc1-c1ccccc1OCCOCCC(=O)O
InChIInChI=1S/C15H18N2O4/c1-17-13(6-8-16-17)12-4-2-3-5-14(12)21-11-10-20-9-7-15(18)19/h2-6,8H,7,9-11H2,1H3,(H,18,19)
InChIKeySDOBDCZVVNSAIT-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.96
Rot. Bonds8

About 3-[2-[2-(2-methylpyrazol-3-yl)phenoxy]ethoxy]propanoic acid

3-[2-[2-(2-methylpyrazol-3-yl)phenoxy]ethoxy]propanoic acid (PubChem CID 167855101) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[2-[2-(2-methylpyrazol-3-yl)phenoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(2-methylpyrazol-3-yl)phenoxy]ethoxy]propanoic acid
PubChem CID167855101
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-[2-[2-(2-methylpyrazol-3-yl)phenoxy]ethoxy]propanoic acid
SMILESCn1nccc1-c1ccccc1OCCOCCC(=O)O
InChIInChI=1S/C15H18N2O4/c1-17-13(6-8-16-17)12-4-2-3-5-14(12)21-11-10-20-9-7-15(18)19/h2-6,8H,7,9-11H2,1H3,(H,18,19)
InChIKeySDOBDCZVVNSAIT-UHFFFAOYSA-N
XLogP1.96
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-methylpyrazol-3-yl)phenoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-(2-methylpyrazol-3-yl)phenoxy]ethoxy]propanoic acid (CID 167855101) is 3-[2-[2-(2-methylpyrazol-3-yl)phenoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-(2-methylpyrazol-3-yl)phenoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-(2-methylpyrazol-3-yl)phenoxy]ethoxy]propanoic acid is Cn1nccc1-c1ccccc1OCCOCCC(=O)O.
What is the InChIKey of 3-[2-[2-(2-methylpyrazol-3-yl)phenoxy]ethoxy]propanoic acid?
The InChIKey is SDOBDCZVVNSAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-17-13(6-8-16-17)12-4-2-3-5-14(12)21-11-10-20-9-7-15(18)19/h2-6,8H,7,9-11H2,1H3,(H,18,19).
What are the key properties of 3-[2-[2-(2-methylpyrazol-3-yl)phenoxy]ethoxy]propanoic acid?
3-[2-[2-(2-methylpyrazol-3-yl)phenoxy]ethoxy]propanoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-methylpyrazol-3-yl)phenoxy]ethoxy]propanoic acid is sourced from PubChem (CID 167855101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).