ethyl (2E)-2-[(Z)-3-(5-fluoropyrazol-1-yl)prop-1-enyl]penta-2,4-dienoate

C13H15FN2O2 — CID 131992636

IUPACethyl (2E)-2-[(Z)-3-(5-fluoropyrazol-1-yl)prop-1-enyl]penta-2,4-dienoate
SMILESC=C/C=C(\C=C/Cn1nccc1F)C(=O)OCC
InChIInChI=1S/C13H15FN2O2/c1-3-6-11(13(17)18-4-2)7-5-10-16-12(14)8-9-15-16/h3,5-9H,1,4,10H2,2H3/b7-5-,11-6+
InChIKeyMUICULKZFSGVFF-LAVHUSFLSA-N
MW250.27 g/mol
LogP2.25
Rot. Bonds6

About ethyl (2E)-2-[(Z)-3-(5-fluoropyrazol-1-yl)prop-1-enyl]penta-2,4-dienoate

ethyl (2E)-2-[(Z)-3-(5-fluoropyrazol-1-yl)prop-1-enyl]penta-2,4-dienoate (PubChem CID 131992636) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is ethyl (2E)-2-[(Z)-3-(5-fluoropyrazol-1-yl)prop-1-enyl]penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(Z)-3-(5-fluoropyrazol-1-yl)prop-1-enyl]penta-2,4-dienoate
PubChem CID131992636
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Nameethyl (2E)-2-[(Z)-3-(5-fluoropyrazol-1-yl)prop-1-enyl]penta-2,4-dienoate
SMILESC=C/C=C(\C=C/Cn1nccc1F)C(=O)OCC
InChIInChI=1S/C13H15FN2O2/c1-3-6-11(13(17)18-4-2)7-5-10-16-12(14)8-9-15-16/h3,5-9H,1,4,10H2,2H3/b7-5-,11-6+
InChIKeyMUICULKZFSGVFF-LAVHUSFLSA-N
XLogP2.25
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(Z)-3-(5-fluoropyrazol-1-yl)prop-1-enyl]penta-2,4-dienoate?
The IUPAC name of ethyl (2E)-2-[(Z)-3-(5-fluoropyrazol-1-yl)prop-1-enyl]penta-2,4-dienoate (CID 131992636) is ethyl (2E)-2-[(Z)-3-(5-fluoropyrazol-1-yl)prop-1-enyl]penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E)-2-[(Z)-3-(5-fluoropyrazol-1-yl)prop-1-enyl]penta-2,4-dienoate?
The canonical SMILES for ethyl (2E)-2-[(Z)-3-(5-fluoropyrazol-1-yl)prop-1-enyl]penta-2,4-dienoate is C=C/C=C(\C=C/Cn1nccc1F)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-[(Z)-3-(5-fluoropyrazol-1-yl)prop-1-enyl]penta-2,4-dienoate?
The InChIKey is MUICULKZFSGVFF-LAVHUSFLSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-3-6-11(13(17)18-4-2)7-5-10-16-12(14)8-9-15-16/h3,5-9H,1,4,10H2,2H3/b7-5-,11-6+.
What are the key properties of ethyl (2E)-2-[(Z)-3-(5-fluoropyrazol-1-yl)prop-1-enyl]penta-2,4-dienoate?
ethyl (2E)-2-[(Z)-3-(5-fluoropyrazol-1-yl)prop-1-enyl]penta-2,4-dienoate has a molecular weight of 250.27 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(Z)-3-(5-fluoropyrazol-1-yl)prop-1-enyl]penta-2,4-dienoate is sourced from PubChem (CID 131992636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).