(4E)-4-(dimethylaminomethylidene)-2-phenyl-5-(trifluoromethyl)pyrazol-3-one

C13H12F3N3O — CID 706219

IUPAC(4E)-4-(dimethylaminomethylidene)-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
SMILESCN(C)/C=C1/C(=O)N(c2ccccc2)N=C1C(F)(F)F
InChIInChI=1S/C13H12F3N3O/c1-18(2)8-10-11(13(14,15)16)17-19(12(10)20)9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8+
InChIKeyZKBSLPLEAZYVLF-CSKARUKUSA-N
MW283.25 g/mol
LogP2.40
Rot. Bonds2

About (4E)-4-(dimethylaminomethylidene)-2-phenyl-5-(trifluoromethyl)pyrazol-3-one

(4E)-4-(dimethylaminomethylidene)-2-phenyl-5-(trifluoromethyl)pyrazol-3-one (PubChem CID 706219) has the molecular formula C13H12F3N3O and a molecular weight of 283.25 g/mol. Its IUPAC name is (4E)-4-(dimethylaminomethylidene)-2-phenyl-5-(trifluoromethyl)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-(dimethylaminomethylidene)-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
PubChem CID706219
Molecular FormulaC13H12F3N3O
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name(4E)-4-(dimethylaminomethylidene)-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
SMILESCN(C)/C=C1/C(=O)N(c2ccccc2)N=C1C(F)(F)F
InChIInChI=1S/C13H12F3N3O/c1-18(2)8-10-11(13(14,15)16)17-19(12(10)20)9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8+
InChIKeyZKBSLPLEAZYVLF-CSKARUKUSA-N
XLogP2.40
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(dimethylaminomethylidene)-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
The IUPAC name of (4E)-4-(dimethylaminomethylidene)-2-phenyl-5-(trifluoromethyl)pyrazol-3-one (CID 706219) is (4E)-4-(dimethylaminomethylidene)-2-phenyl-5-(trifluoromethyl)pyrazol-3-one.
What is the SMILES notation for (4E)-4-(dimethylaminomethylidene)-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
The canonical SMILES for (4E)-4-(dimethylaminomethylidene)-2-phenyl-5-(trifluoromethyl)pyrazol-3-one is CN(C)/C=C1/C(=O)N(c2ccccc2)N=C1C(F)(F)F.
What is the InChIKey of (4E)-4-(dimethylaminomethylidene)-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
The InChIKey is ZKBSLPLEAZYVLF-CSKARUKUSA-N. The full InChI is InChI=1S/C13H12F3N3O/c1-18(2)8-10-11(13(14,15)16)17-19(12(10)20)9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8+.
What are the key properties of (4E)-4-(dimethylaminomethylidene)-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
(4E)-4-(dimethylaminomethylidene)-2-phenyl-5-(trifluoromethyl)pyrazol-3-one has a molecular weight of 283.25 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(dimethylaminomethylidene)-2-phenyl-5-(trifluoromethyl)pyrazol-3-one is sourced from PubChem (CID 706219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).