(E)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C15H13F3N2O — CID 11483249

IUPAC(E)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCc1cc(C)n(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C15H13F3N2O/c1-10-9-11(2)20(19-10)14(21)8-5-12-3-6-13(7-4-12)15(16,17)18/h3-9H,1-2H3/b8-5+
InChIKeyUYGIKLKLMPUXLQ-VMPITWQZSA-N
MW294.28 g/mol
LogP3.87
Rot. Bonds2

About (E)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 11483249) has the molecular formula C15H13F3N2O and a molecular weight of 294.28 g/mol. Its IUPAC name is (E)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID11483249
Molecular FormulaC15H13F3N2O
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name(E)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCc1cc(C)n(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C15H13F3N2O/c1-10-9-11(2)20(19-10)14(21)8-5-12-3-6-13(7-4-12)15(16,17)18/h3-9H,1-2H3/b8-5+
InChIKeyUYGIKLKLMPUXLQ-VMPITWQZSA-N
XLogP3.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 53.87
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

CID 828167
CID 828167
CID 3724041
CID 3724041
CID 910374
CID 910374
CID 1152755
CID 1152755
CID 132584225
CID 132584225
CID 2735979
CID 2735979
CID 205202
CID 205202
CID 205205
CID 205205
CID 205206
CID 205206
CID 15322614
CID 15322614
CID 674649
CID 674649
CID 685736
CID 685736

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 11483249) is (E)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is Cc1cc(C)n(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of (E)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is UYGIKLKLMPUXLQ-VMPITWQZSA-N. The full InChI is InChI=1S/C15H13F3N2O/c1-10-9-11(2)20(19-10)14(21)8-5-12-3-6-13(7-4-12)15(16,17)18/h3-9H,1-2H3/b8-5+.
What are the key properties of (E)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 294.28 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 11483249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).