4-(dimethylaminomethylidene)-2-phenyl-2-[3-(trifluoromethyl)phenyl]pyrazol-2-ium-3-one

C19H17F3N3O+ — CID 57071207

IUPAC4-(dimethylaminomethylidene)-2-phenyl-2-[3-(trifluoromethyl)phenyl]pyrazol-2-ium-3-one
SMILESCN(C)C=C1C=N[N+](c2ccccc2)(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C19H17F3N3O/c1-24(2)13-14-12-23-25(18(14)26,16-8-4-3-5-9-16)17-10-6-7-15(11-17)19(20,21)22/h3-13H,1-2H3/q+1
InChIKeyXNQBTKMDMZJFIA-UHFFFAOYSA-N
MW360.36 g/mol
LogP4.32
Rot. Bonds3

About 4-(dimethylaminomethylidene)-2-phenyl-2-[3-(trifluoromethyl)phenyl]pyrazol-2-ium-3-one

4-(dimethylaminomethylidene)-2-phenyl-2-[3-(trifluoromethyl)phenyl]pyrazol-2-ium-3-one (PubChem CID 57071207) has the molecular formula C19H17F3N3O+ and a molecular weight of 360.36 g/mol. Its IUPAC name is 4-(dimethylaminomethylidene)-2-phenyl-2-[3-(trifluoromethyl)phenyl]pyrazol-2-ium-3-one.

Molecular Properties

Compound Name4-(dimethylaminomethylidene)-2-phenyl-2-[3-(trifluoromethyl)phenyl]pyrazol-2-ium-3-one
PubChem CID57071207
Molecular FormulaC19H17F3N3O+
Molecular Weight360.36 g/mol
Exact Mass360.13
IUPAC Name4-(dimethylaminomethylidene)-2-phenyl-2-[3-(trifluoromethyl)phenyl]pyrazol-2-ium-3-one
SMILESCN(C)C=C1C=N[N+](c2ccccc2)(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C19H17F3N3O/c1-24(2)13-14-12-23-25(18(14)26,16-8-4-3-5-9-16)17-10-6-7-15(11-17)19(20,21)22/h3-13H,1-2H3/q+1
InChIKeyXNQBTKMDMZJFIA-UHFFFAOYSA-N
XLogP4.32
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 54.32
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylaminomethylidene)-2-phenyl-2-[3-(trifluoromethyl)phenyl]pyrazol-2-ium-3-one?
The IUPAC name of 4-(dimethylaminomethylidene)-2-phenyl-2-[3-(trifluoromethyl)phenyl]pyrazol-2-ium-3-one (CID 57071207) is 4-(dimethylaminomethylidene)-2-phenyl-2-[3-(trifluoromethyl)phenyl]pyrazol-2-ium-3-one.
What is the SMILES notation for 4-(dimethylaminomethylidene)-2-phenyl-2-[3-(trifluoromethyl)phenyl]pyrazol-2-ium-3-one?
The canonical SMILES for 4-(dimethylaminomethylidene)-2-phenyl-2-[3-(trifluoromethyl)phenyl]pyrazol-2-ium-3-one is CN(C)C=C1C=N[N+](c2ccccc2)(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 4-(dimethylaminomethylidene)-2-phenyl-2-[3-(trifluoromethyl)phenyl]pyrazol-2-ium-3-one?
The InChIKey is XNQBTKMDMZJFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N3O/c1-24(2)13-14-12-23-25(18(14)26,16-8-4-3-5-9-16)17-10-6-7-15(11-17)19(20,21)22/h3-13H,1-2H3/q+1.
What are the key properties of 4-(dimethylaminomethylidene)-2-phenyl-2-[3-(trifluoromethyl)phenyl]pyrazol-2-ium-3-one?
4-(dimethylaminomethylidene)-2-phenyl-2-[3-(trifluoromethyl)phenyl]pyrazol-2-ium-3-one has a molecular weight of 360.36 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylaminomethylidene)-2-phenyl-2-[3-(trifluoromethyl)phenyl]pyrazol-2-ium-3-one is sourced from PubChem (CID 57071207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).