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

C11H9F3N2O — CID 134894873

IUPAC(2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate
SMILES[O-]C1=N/[N+](=C\c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C11H9F3N2O/c12-11(13,14)9-3-1-2-8(6-9)7-16-5-4-10(17)15-16/h1-3,6-7H,4-5H2/b16-7-
InChIKeyHTDZIXKNRMUYNU-APSNUPSMSA-N
MW242.20 g/mol
LogP1.21
Rot. Bonds1

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

(2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 134894873) has the molecular formula C11H9F3N2O and a molecular weight of 242.20 g/mol. Its IUPAC name is (2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name(2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID134894873
Molecular FormulaC11H9F3N2O
Molecular Weight242.20 g/mol
Exact Mass242.07
IUPAC Name(2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate
SMILES[O-]C1=N/[N+](=C\c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C11H9F3N2O/c12-11(13,14)9-3-1-2-8(6-9)7-16-5-4-10(17)15-16/h1-3,6-7H,4-5H2/b16-7-
InChIKeyHTDZIXKNRMUYNU-APSNUPSMSA-N
XLogP1.21
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 51.21
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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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate (CID 134894873) is (2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate is [O-]C1=N/[N+](=C\c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is HTDZIXKNRMUYNU-APSNUPSMSA-N. The full InChI is InChI=1S/C11H9F3N2O/c12-11(13,14)9-3-1-2-8(6-9)7-16-5-4-10(17)15-16/h1-3,6-7H,4-5H2/b16-7-.
What are the key properties of (2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
(2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 242.20 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 134894873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).