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

C21H28N2O4 — CID 46230394

IUPAC1-[3-(4-octylphenoxy)-2-oxopropyl]pyrazole-3-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2ccc(C(=O)O)n2)cc1
InChIInChI=1S/C21H28N2O4/c1-2-3-4-5-6-7-8-17-9-11-19(12-10-17)27-16-18(24)15-23-14-13-20(22-23)21(25)26/h9-14H,2-8,15-16H2,1H3,(H,25,26)
InChIKeyJVXSQOAKSYVQIK-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.13
Rot. Bonds13

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

1-[3-(4-octylphenoxy)-2-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 46230394) 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-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-octylphenoxy)-2-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID46230394
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name1-[3-(4-octylphenoxy)-2-oxopropyl]pyrazole-3-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2ccc(C(=O)O)n2)cc1
InChIInChI=1S/C21H28N2O4/c1-2-3-4-5-6-7-8-17-9-11-19(12-10-17)27-16-18(24)15-23-14-13-20(22-23)21(25)26/h9-14H,2-8,15-16H2,1H3,(H,25,26)
InChIKeyJVXSQOAKSYVQIK-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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Related Compounds

4-ethylphenyl 1-ethyl-1H-pyrazole-3-carboxylate
CID 3236836
1-[[2-[(2,4-Difluorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11406237
1-[[3-(4-Methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylic acid
CID 42601290
1-(3-(4-octylphenoxy)-2-oxopropyl)-1H-indazole-6-carboxylic acid
CID 44591673
1-[3-(4-Octylphenoxy)-2-oxopropyl]pyrazole-4-carboxylic ac
CID 46230442
2-(4-methoxyphenyl)-2-oxoethyl 4-chloro-1-methyl-1H-pyrazole-3-carboxylate
CID 3597203
4-isopropylphenyl 1-ethyl-1H-pyrazole-3-carboxylate
CID 842020
1-Benzyl-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 15991008
1-[[3-(4-Methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxylic acid
CID 24816517
1-Cyclohexyl-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid
CID 118735614
2-(4-methoxyphenyl)-2-oxoethyl 1-methyl-1H-pyrazole-3-carboxylate
CID 3317720
1-[(3,5-Dimethylphenoxy)methyl]-1H-pyrazole-3-carboxylic acid
CID 7017317

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrazole-3-carboxylic acid (CID 46230394) is 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrazole-3-carboxylic acid is CCCCCCCCc1ccc(OCC(=O)Cn2ccc(C(=O)O)n2)cc1.
What is the InChIKey of 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is JVXSQOAKSYVQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-2-3-4-5-6-7-8-17-9-11-19(12-10-17)27-16-18(24)15-23-14-13-20(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-3-carboxylic acid?
1-[3-(4-octylphenoxy)-2-oxopropyl]pyrazole-3-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-3-carboxylic acid is sourced from PubChem (CID 46230394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).