4-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazole-3-carboxylic acid

C14H16N2O4 — CID 122567754

IUPAC4-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCOCCOc1ccc(-c2cn(C)nc2C(=O)O)cc1
InChIInChI=1S/C14H16N2O4/c1-16-9-12(13(15-16)14(17)18)10-3-5-11(6-4-10)20-8-7-19-2/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyOEBIMGMUYMTDIB-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.81
Rot. Bonds6

About 4-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazole-3-carboxylic acid

4-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 122567754) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID122567754
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name4-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCOCCOc1ccc(-c2cn(C)nc2C(=O)O)cc1
InChIInChI=1S/C14H16N2O4/c1-16-9-12(13(15-16)14(17)18)10-3-5-11(6-4-10)20-8-7-19-2/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyOEBIMGMUYMTDIB-UHFFFAOYSA-N
XLogP1.81
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.81
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 4-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazole-3-carboxylic acid (CID 122567754) is 4-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazole-3-carboxylic acid is COCCOc1ccc(-c2cn(C)nc2C(=O)O)cc1.
What is the InChIKey of 4-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is OEBIMGMUYMTDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-16-9-12(13(15-16)14(17)18)10-3-5-11(6-4-10)20-8-7-19-2/h3-6,9H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 4-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazole-3-carboxylic acid?
4-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 122567754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).