(E)-5,5,5-trifluoro-1-(1-methylpyrazol-3-yl)pent-2-en-1-one

C9H9F3N2O — CID 19565437

IUPAC(E)-5,5,5-trifluoro-1-(1-methylpyrazol-3-yl)pent-2-en-1-one
SMILESCn1ccc(C(=O)/C=C/CC(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O/c1-14-6-4-7(13-14)8(15)3-2-5-9(10,11)12/h2-4,6H,5H2,1H3/b3-2+
InChIKeyQXSVLJNZEYRDFH-NSCUHMNNSA-N
MW218.18 g/mol
LogP2.11
Rot. Bonds3

About (E)-5,5,5-trifluoro-1-(1-methylpyrazol-3-yl)pent-2-en-1-one

(E)-5,5,5-trifluoro-1-(1-methylpyrazol-3-yl)pent-2-en-1-one (PubChem CID 19565437) has the molecular formula C9H9F3N2O and a molecular weight of 218.18 g/mol. Its IUPAC name is (E)-5,5,5-trifluoro-1-(1-methylpyrazol-3-yl)pent-2-en-1-one.

Molecular Properties

Compound Name(E)-5,5,5-trifluoro-1-(1-methylpyrazol-3-yl)pent-2-en-1-one
PubChem CID19565437
Molecular FormulaC9H9F3N2O
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name(E)-5,5,5-trifluoro-1-(1-methylpyrazol-3-yl)pent-2-en-1-one
SMILESCn1ccc(C(=O)/C=C/CC(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O/c1-14-6-4-7(13-14)8(15)3-2-5-9(10,11)12/h2-4,6H,5H2,1H3/b3-2+
InChIKeyQXSVLJNZEYRDFH-NSCUHMNNSA-N
XLogP2.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 52.11
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)-5,5,5-trifluoro-1-(1-methylpyrazol-3-yl)pent-2-en-1-one?
The IUPAC name of (E)-5,5,5-trifluoro-1-(1-methylpyrazol-3-yl)pent-2-en-1-one (CID 19565437) is (E)-5,5,5-trifluoro-1-(1-methylpyrazol-3-yl)pent-2-en-1-one.
What is the SMILES notation for (E)-5,5,5-trifluoro-1-(1-methylpyrazol-3-yl)pent-2-en-1-one?
The canonical SMILES for (E)-5,5,5-trifluoro-1-(1-methylpyrazol-3-yl)pent-2-en-1-one is Cn1ccc(C(=O)/C=C/CC(F)(F)F)n1.
What is the InChIKey of (E)-5,5,5-trifluoro-1-(1-methylpyrazol-3-yl)pent-2-en-1-one?
The InChIKey is QXSVLJNZEYRDFH-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H9F3N2O/c1-14-6-4-7(13-14)8(15)3-2-5-9(10,11)12/h2-4,6H,5H2,1H3/b3-2+.
What are the key properties of (E)-5,5,5-trifluoro-1-(1-methylpyrazol-3-yl)pent-2-en-1-one?
(E)-5,5,5-trifluoro-1-(1-methylpyrazol-3-yl)pent-2-en-1-one has a molecular weight of 218.18 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5,5-trifluoro-1-(1-methylpyrazol-3-yl)pent-2-en-1-one is sourced from PubChem (CID 19565437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).