1-ethyl-3-(4-fluorophenoxy)carbonylpyrazole-5-carboxylic acid

C13H11FN2O4 — CID 117215565

IUPAC1-ethyl-3-(4-fluorophenoxy)carbonylpyrazole-5-carboxylic acid
SMILESCCn1nc(C(=O)Oc2ccc(F)cc2)cc1C(=O)O
InChIInChI=1S/C13H11FN2O4/c1-2-16-11(12(17)18)7-10(15-16)13(19)20-9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H,17,18)
InChIKeyRVHKSKHRLNCXJN-UHFFFAOYSA-N
MW278.24 g/mol
LogP1.96
Rot. Bonds4

About 1-ethyl-3-(4-fluorophenoxy)carbonylpyrazole-5-carboxylic acid

1-ethyl-3-(4-fluorophenoxy)carbonylpyrazole-5-carboxylic acid (PubChem CID 117215565) has the molecular formula C13H11FN2O4 and a molecular weight of 278.24 g/mol. Its IUPAC name is 1-ethyl-3-(4-fluorophenoxy)carbonylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3-(4-fluorophenoxy)carbonylpyrazole-5-carboxylic acid
PubChem CID117215565
Molecular FormulaC13H11FN2O4
Molecular Weight278.24 g/mol
Exact Mass278.07
IUPAC Name1-ethyl-3-(4-fluorophenoxy)carbonylpyrazole-5-carboxylic acid
SMILESCCn1nc(C(=O)Oc2ccc(F)cc2)cc1C(=O)O
InChIInChI=1S/C13H11FN2O4/c1-2-16-11(12(17)18)7-10(15-16)13(19)20-9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H,17,18)
InChIKeyRVHKSKHRLNCXJN-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-5-[(4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 117217340
1-ethyl-5-(4-fluorophenoxy)carbonylpyrazole-4-carboxylic acid
CID 117219162
3-(4-methoxyphenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid
CID 117215572
4-(4-fluorobenzoyl)oxybenzoic acid
CID 54854967
1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid
CID 58646658
1-ethyl-3-(methoxymethyl)pyrazole-5-carboxylic acid
CID 117216170
3-(2-ethoxyphenyl)-1-ethylpyrazole-5-carboxylic acid
CID 84761108
ethyl 1-[(4-fluorophenyl)methyl]-5-phenylpyrazole-3-carboxylate
CID 91872759
1-ethyl-5-(4-fluorophenyl)pyrazole-3-carbohydrazide
CID 91871685
(4-fluorophenyl) 3,4,5-triethoxybenzoate
CID 733867
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
2-[(4-fluorophenoxy)methyl]imidazo[1,2-a]pyridine-5-carboxylic acid
CID 117255832

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-fluorophenoxy)carbonylpyrazole-5-carboxylic acid?
The IUPAC name of 1-ethyl-3-(4-fluorophenoxy)carbonylpyrazole-5-carboxylic acid (CID 117215565) is 1-ethyl-3-(4-fluorophenoxy)carbonylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-3-(4-fluorophenoxy)carbonylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-3-(4-fluorophenoxy)carbonylpyrazole-5-carboxylic acid is CCn1nc(C(=O)Oc2ccc(F)cc2)cc1C(=O)O.
What is the InChIKey of 1-ethyl-3-(4-fluorophenoxy)carbonylpyrazole-5-carboxylic acid?
The InChIKey is RVHKSKHRLNCXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4/c1-2-16-11(12(17)18)7-10(15-16)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-3-(4-fluorophenoxy)carbonylpyrazole-5-carboxylic acid?
1-ethyl-3-(4-fluorophenoxy)carbonylpyrazole-5-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-3-(4-fluorophenoxy)carbonylpyrazole-5-carboxylic acid is sourced from PubChem (CID 117215565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).