(2Z)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate

C17H13F3N2O — CID 16658258

IUPAC(2Z)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate
SMILES[O-]C1=N/[N+](=C\c2cccc(C(F)(F)F)c2)C(c2ccccc2)C1
InChIInChI=1S/C17H13F3N2O/c18-17(19,20)14-8-4-5-12(9-14)11-22-15(10-16(23)21-22)13-6-2-1-3-7-13/h1-9,11,15H,10H2/b22-11-
InChIKeyVQADZZGCLAFWLS-JJFYIABZSA-N
MW318.30 g/mol
LogP2.96
Rot. Bonds2

About (2Z)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate

(2Z)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 16658258) has the molecular formula C17H13F3N2O and a molecular weight of 318.30 g/mol. Its IUPAC name is (2Z)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name(2Z)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID16658258
Molecular FormulaC17H13F3N2O
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Name(2Z)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate
SMILES[O-]C1=N/[N+](=C\c2cccc(C(F)(F)F)c2)C(c2ccccc2)C1
InChIInChI=1S/C17H13F3N2O/c18-17(19,20)14-8-4-5-12(9-14)11-22-15(10-16(23)21-22)13-6-2-1-3-7-13/h1-9,11,15H,10H2/b22-11-
InChIKeyVQADZZGCLAFWLS-JJFYIABZSA-N
XLogP2.96
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1Z)-N-(6-methyl-2-phenyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
CID 135062998
(2Z)-2-benzylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 12199809
(2Z,3R,4R)-2-benzylidene-4-[bis(prop-2-enyl)amino]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 134925647
(2Z,3S)-2-benzylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 135076445
(2Z)-2-benzylidene-3-(4-methylphenyl)-3,4-dihydropyrazol-2-ium-5-olate
CID 166446312
(1Z)-N-(2-phenyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
CID 177490031
(2Z,3R)-2-[(2-fluorophenyl)methylidene]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 177581618
(2Z,3S)-2-[(2-fluorophenyl)methylidene]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 177625400
(2Z)-3-phenyl-2-[(E)-3-phenylprop-2-enylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 11044037
(2Z)-2-(cyclohexylmethylidene)-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 177423845
(2Z)-2-benzylidene-3-cyclohexyl-3,4-dihydropyrazol-2-ium-5-olate
CID 177453070
(2Z)-2-(cyclohexen-1-ylmethylidene)-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 177524309

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (2Z)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate (CID 16658258) is (2Z)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (2Z)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (2Z)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate is [O-]C1=N/[N+](=C\c2cccc(C(F)(F)F)c2)C(c2ccccc2)C1.
What is the InChIKey of (2Z)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is VQADZZGCLAFWLS-JJFYIABZSA-N. The full InChI is InChI=1S/C17H13F3N2O/c18-17(19,20)14-8-4-5-12(9-14)11-22-15(10-16(23)21-22)13-6-2-1-3-7-13/h1-9,11,15H,10H2/b22-11-.
What are the key properties of (2Z)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
(2Z)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 318.30 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 16658258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).