(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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Related Compounds

(E)-1-(1-ethylpyrazol-3-yl)-5,5,5-trifluoropent-2-en-1-one
CID 19563438
(E)-5,5,5-trifluoro-1-pyridin-3-ylpent-2-en-1-one
CID 19554973
(E)-1-(1-methylpyrazol-3-yl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19565441
(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565337
(E)-3-[2-(difluoromethoxy)phenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565418
(E)-1-(1-methylpyrazol-3-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 19565354
N-(2-bromoethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 107492514
1-methylpyrazole-3-carboxamide
CID 13464586
(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565491
2-cyclohexylidene-1-(1-methylpyrazol-3-yl)ethanone
CID 103457825
N-[(4-fluorophenyl)methyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 126809877
(E)-1-(1-methylpyrazol-3-yl)-3-quinolin-4-ylprop-2-en-1-one
CID 19565455

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).