(E)-3-(2-ethylpyrazol-3-yl)-2-fluoroprop-2-enoic acid

C8H9FN2O2 — CID 114556292

IUPAC(E)-3-(2-ethylpyrazol-3-yl)-2-fluoroprop-2-enoic acid
SMILESCCn1nccc1/C=C(/F)C(=O)O
InChIInChI=1S/C8H9FN2O2/c1-2-11-6(3-4-10-11)5-7(9)8(12)13/h3-5H,2H2,1H3,(H,12,13)/b7-5+
InChIKeyATZOPUZIBZAWJW-FNORWQNLSA-N
MW184.17 g/mol
LogP1.30
Rot. Bonds3

About (E)-3-(2-ethylpyrazol-3-yl)-2-fluoroprop-2-enoic acid

(E)-3-(2-ethylpyrazol-3-yl)-2-fluoroprop-2-enoic acid (PubChem CID 114556292) has the molecular formula C8H9FN2O2 and a molecular weight of 184.17 g/mol. Its IUPAC name is (E)-3-(2-ethylpyrazol-3-yl)-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-ethylpyrazol-3-yl)-2-fluoroprop-2-enoic acid
PubChem CID114556292
Molecular FormulaC8H9FN2O2
Molecular Weight184.17 g/mol
Exact Mass184.06
IUPAC Name(E)-3-(2-ethylpyrazol-3-yl)-2-fluoroprop-2-enoic acid
SMILESCCn1nccc1/C=C(/F)C(=O)O
InChIInChI=1S/C8H9FN2O2/c1-2-11-6(3-4-10-11)5-7(9)8(12)13/h3-5H,2H2,1H3,(H,12,13)/b7-5+
InChIKeyATZOPUZIBZAWJW-FNORWQNLSA-N
XLogP1.30
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.17
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-ethylpyrazol-3-yl)-2-fluoroprop-2-enoic acid?
The IUPAC name of (E)-3-(2-ethylpyrazol-3-yl)-2-fluoroprop-2-enoic acid (CID 114556292) is (E)-3-(2-ethylpyrazol-3-yl)-2-fluoroprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-ethylpyrazol-3-yl)-2-fluoroprop-2-enoic acid?
The canonical SMILES for (E)-3-(2-ethylpyrazol-3-yl)-2-fluoroprop-2-enoic acid is CCn1nccc1/C=C(/F)C(=O)O.
What is the InChIKey of (E)-3-(2-ethylpyrazol-3-yl)-2-fluoroprop-2-enoic acid?
The InChIKey is ATZOPUZIBZAWJW-FNORWQNLSA-N. The full InChI is InChI=1S/C8H9FN2O2/c1-2-11-6(3-4-10-11)5-7(9)8(12)13/h3-5H,2H2,1H3,(H,12,13)/b7-5+.
What are the key properties of (E)-3-(2-ethylpyrazol-3-yl)-2-fluoroprop-2-enoic acid?
(E)-3-(2-ethylpyrazol-3-yl)-2-fluoroprop-2-enoic acid has a molecular weight of 184.17 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-ethylpyrazol-3-yl)-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 114556292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).