(E)-1-(1-ethylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one

C14H13FN2O — CID 19543448

IUPAC(E)-1-(1-ethylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCCn1cc(C(=O)/C=C/c2ccc(F)cc2)cn1
InChIInChI=1S/C14H13FN2O/c1-2-17-10-12(9-16-17)14(18)8-5-11-3-6-13(15)7-4-11/h3-10H,2H2,1H3/b8-5+
InChIKeyCKPULJADEQHGOS-VMPITWQZSA-N
MW244.27 g/mol
LogP2.94
Rot. Bonds4

About (E)-1-(1-ethylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one

(E)-1-(1-ethylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 19543448) has the molecular formula C14H13FN2O and a molecular weight of 244.27 g/mol. Its IUPAC name is (E)-1-(1-ethylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-ethylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID19543448
Molecular FormulaC14H13FN2O
Molecular Weight244.27 g/mol
Exact Mass244.10
IUPAC Name(E)-1-(1-ethylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCCn1cc(C(=O)/C=C/c2ccc(F)cc2)cn1
InChIInChI=1S/C14H13FN2O/c1-2-17-10-12(9-16-17)14(18)8-5-11-3-6-13(15)7-4-11/h3-10H,2H2,1H3/b8-5+
InChIKeyCKPULJADEQHGOS-VMPITWQZSA-N
XLogP2.94
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
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)-1-(1-ethylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1-ethylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one (CID 19543448) is (E)-1-(1-ethylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-ethylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-ethylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one is CCn1cc(C(=O)/C=C/c2ccc(F)cc2)cn1.
What is the InChIKey of (E)-1-(1-ethylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is CKPULJADEQHGOS-VMPITWQZSA-N. The full InChI is InChI=1S/C14H13FN2O/c1-2-17-10-12(9-16-17)14(18)8-5-11-3-6-13(15)7-4-11/h3-10H,2H2,1H3/b8-5+.
What are the key properties of (E)-1-(1-ethylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
(E)-1-(1-ethylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 244.27 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-ethylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 19543448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).