1-[3-(4-octylphenoxy)-2-oxopropyl]pyrazole-4-carboxylic acid

C21H28N2O4 — CID 46230442

IUPAC1-[3-(4-octylphenoxy)-2-oxopropyl]pyrazole-4-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)O)cn2)cc1
InChIInChI=1S/C21H28N2O4/c1-2-3-4-5-6-7-8-17-9-11-20(12-10-17)27-16-19(24)15-23-14-18(13-22-23)21(25)26/h9-14H,2-8,15-16H2,1H3,(H,25,26)
InChIKeyNGRUSZMAKXRDHP-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.13
Rot. Bonds13

About 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrazole-4-carboxylic acid

1-[3-(4-octylphenoxy)-2-oxopropyl]pyrazole-4-carboxylic acid (PubChem CID 46230442) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-octylphenoxy)-2-oxopropyl]pyrazole-4-carboxylic acid
PubChem CID46230442
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name1-[3-(4-octylphenoxy)-2-oxopropyl]pyrazole-4-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)O)cn2)cc1
InChIInChI=1S/C21H28N2O4/c1-2-3-4-5-6-7-8-17-9-11-20(12-10-17)27-16-19(24)15-23-14-18(13-22-23)21(25)26/h9-14H,2-8,15-16H2,1H3,(H,25,26)
InChIKeyNGRUSZMAKXRDHP-UHFFFAOYSA-N
XLogP4.13
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.13
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 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrazole-4-carboxylic acid (CID 46230442) is 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrazole-4-carboxylic acid is CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)O)cn2)cc1.
What is the InChIKey of 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrazole-4-carboxylic acid?
The InChIKey is NGRUSZMAKXRDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-2-3-4-5-6-7-8-17-9-11-20(12-10-17)27-16-19(24)15-23-14-18(13-22-23)21(25)26/h9-14H,2-8,15-16H2,1H3,(H,25,26).
What are the key properties of 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrazole-4-carboxylic acid?
1-[3-(4-octylphenoxy)-2-oxopropyl]pyrazole-4-carboxylic acid has a molecular weight of 372.47 g/mol, XLogP of 4.13, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 46230442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).