1-ethyl-5-(4-fluorophenoxy)carbonylpyrazole-4-carboxylic acid

C13H11FN2O4 — CID 117219162

IUPAC1-ethyl-5-(4-fluorophenoxy)carbonylpyrazole-4-carboxylic acid
SMILESCCn1ncc(C(=O)O)c1C(=O)Oc1ccc(F)cc1
InChIInChI=1S/C13H11FN2O4/c1-2-16-11(10(7-15-16)12(17)18)13(19)20-9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H,17,18)
InChIKeyOLCNWNUPSCUALT-UHFFFAOYSA-N
MW278.24 g/mol
LogP1.96
Rot. Bonds4

About 1-ethyl-5-(4-fluorophenoxy)carbonylpyrazole-4-carboxylic acid

1-ethyl-5-(4-fluorophenoxy)carbonylpyrazole-4-carboxylic acid (PubChem CID 117219162) has the molecular formula C13H11FN2O4 and a molecular weight of 278.24 g/mol. Its IUPAC name is 1-ethyl-5-(4-fluorophenoxy)carbonylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-(4-fluorophenoxy)carbonylpyrazole-4-carboxylic acid
PubChem CID117219162
Molecular FormulaC13H11FN2O4
Molecular Weight278.24 g/mol
Exact Mass278.07
IUPAC Name1-ethyl-5-(4-fluorophenoxy)carbonylpyrazole-4-carboxylic acid
SMILESCCn1ncc(C(=O)O)c1C(=O)Oc1ccc(F)cc1
InChIInChI=1S/C13H11FN2O4/c1-2-16-11(10(7-15-16)12(17)18)13(19)20-9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H,17,18)
InChIKeyOLCNWNUPSCUALT-UHFFFAOYSA-N
XLogP1.96
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(4-fluorophenoxy)carbonylpyrazole-5-carboxylic acid
CID 117215565
1-ethyl-5-(pyrrolidine-1-carbonyl)pyrazole-4-carboxylic acid
CID 117219067
(3-fluorophenyl) 5-amino-1-ethylpyrazole-4-carboxylate
CID 117213840
5-[(4-fluorophenoxy)methyl]-1-propan-2-ylpyrazole-4-carboxylic acid
CID 117217993
1-[(4-fluorophenyl)methyl]-5-methoxypyrazole-4-carboxylic acid
CID 115069336
1-ethyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid
CID 117216813
(1-ethyl-5-methylpyrazol-4-yl)-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]methanone
CID 74248574
sodium;diethyl 1-ethylpyrazole-4,5-dicarboxylate;ethanolate
CID 159056664
4-(4-fluorobenzoyl)oxybenzoic acid
CID 54854967
5-fluoro-1-(4-fluorophenyl)pyrazole-4-carboxylic acid
CID 115034303
4-(ethoxymethyl)-1-ethylpyrazole-5-carboxylic acid
CID 117216852
1-ethyl-5-[[2-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid
CID 117217936

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(4-fluorophenoxy)carbonylpyrazole-4-carboxylic acid?
The IUPAC name of 1-ethyl-5-(4-fluorophenoxy)carbonylpyrazole-4-carboxylic acid (CID 117219162) is 1-ethyl-5-(4-fluorophenoxy)carbonylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-(4-fluorophenoxy)carbonylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-ethyl-5-(4-fluorophenoxy)carbonylpyrazole-4-carboxylic acid is CCn1ncc(C(=O)O)c1C(=O)Oc1ccc(F)cc1.
What is the InChIKey of 1-ethyl-5-(4-fluorophenoxy)carbonylpyrazole-4-carboxylic acid?
The InChIKey is OLCNWNUPSCUALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4/c1-2-16-11(10(7-15-16)12(17)18)13(19)20-9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H,17,18).
What are the key properties of 1-ethyl-5-(4-fluorophenoxy)carbonylpyrazole-4-carboxylic acid?
1-ethyl-5-(4-fluorophenoxy)carbonylpyrazole-4-carboxylic acid has a molecular weight of 278.24 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(4-fluorophenoxy)carbonylpyrazole-4-carboxylic acid is sourced from PubChem (CID 117219162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).