(1Z)-5,5-dimethyl-1-[[2-pent-1-ynyl-5-(trifluoromethyl)phenyl]methylidene]-4H-pyrazol-1-ium-3-olate

C18H19F3N2O — CID 71578463

IUPAC(1Z)-5,5-dimethyl-1-[[2-pent-1-ynyl-5-(trifluoromethyl)phenyl]methylidene]-4H-pyrazol-1-ium-3-olate
SMILESCCCC#Cc1ccc(C(F)(F)F)cc1/C=[N+]1\N=C([O-])CC1(C)C
InChIInChI=1S/C18H19F3N2O/c1-4-5-6-7-13-8-9-15(18(19,20)21)10-14(13)12-23-17(2,3)11-16(24)22-23/h8-10,12H,4-5,11H2,1-3H3/b23-12-
InChIKeyMBRUTZGTMQKCDH-FMCGGJTJSA-N
MW336.36 g/mol
LogP3.14
Rot. Bonds2

About (1Z)-5,5-dimethyl-1-[[2-pent-1-ynyl-5-(trifluoromethyl)phenyl]methylidene]-4H-pyrazol-1-ium-3-olate

(1Z)-5,5-dimethyl-1-[[2-pent-1-ynyl-5-(trifluoromethyl)phenyl]methylidene]-4H-pyrazol-1-ium-3-olate (PubChem CID 71578463) has the molecular formula C18H19F3N2O and a molecular weight of 336.36 g/mol. Its IUPAC name is (1Z)-5,5-dimethyl-1-[[2-pent-1-ynyl-5-(trifluoromethyl)phenyl]methylidene]-4H-pyrazol-1-ium-3-olate.

Molecular Properties

Compound Name(1Z)-5,5-dimethyl-1-[[2-pent-1-ynyl-5-(trifluoromethyl)phenyl]methylidene]-4H-pyrazol-1-ium-3-olate
PubChem CID71578463
Molecular FormulaC18H19F3N2O
Molecular Weight336.36 g/mol
Exact Mass336.14
IUPAC Name(1Z)-5,5-dimethyl-1-[[2-pent-1-ynyl-5-(trifluoromethyl)phenyl]methylidene]-4H-pyrazol-1-ium-3-olate
SMILESCCCC#Cc1ccc(C(F)(F)F)cc1/C=[N+]1\N=C([O-])CC1(C)C
InChIInChI=1S/C18H19F3N2O/c1-4-5-6-7-13-8-9-15(18(19,20)21)10-14(13)12-23-17(2,3)11-16(24)22-23/h8-10,12H,4-5,11H2,1-3H3/b23-12-
InChIKeyMBRUTZGTMQKCDH-FMCGGJTJSA-N
XLogP3.14
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1Z)-5,5-dimethyl-1-[[2-pent-1-ynyl-5-(trifluoromethyl)phenyl]methylidene]-4H-pyrazol-1-ium-3-olate with MolForge

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Related Compounds

(1Z)-5,5-dimethyl-1-[(2,4,6-trimethylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate
CID 15505754
(1Z)-1-[(4-tert-butylphenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
CID 44238619
(1Z)-5,5-dimethyl-1-(naphthalen-2-ylmethylidene)-4H-pyrazol-1-ium-3-olate
CID 135078921
(1E)-5,5-dimethyl-1-[[4-(trifluoromethyl)phenyl]methylidene]-4H-pyrazol-1-ium-3-olate
CID 177626879
(1Z)-5,5-dimethyl-1-[(2-pent-1-ynylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate
CID 177445000
(1E)-5,5-dimethyl-1-(naphthalen-2-ylmethylidene)-4H-pyrazol-1-ium-3-olate
CID 177566071

Frequently Asked Questions

What is the IUPAC name of (1Z)-5,5-dimethyl-1-[[2-pent-1-ynyl-5-(trifluoromethyl)phenyl]methylidene]-4H-pyrazol-1-ium-3-olate?
The IUPAC name of (1Z)-5,5-dimethyl-1-[[2-pent-1-ynyl-5-(trifluoromethyl)phenyl]methylidene]-4H-pyrazol-1-ium-3-olate (CID 71578463) is (1Z)-5,5-dimethyl-1-[[2-pent-1-ynyl-5-(trifluoromethyl)phenyl]methylidene]-4H-pyrazol-1-ium-3-olate.
What is the SMILES notation for (1Z)-5,5-dimethyl-1-[[2-pent-1-ynyl-5-(trifluoromethyl)phenyl]methylidene]-4H-pyrazol-1-ium-3-olate?
The canonical SMILES for (1Z)-5,5-dimethyl-1-[[2-pent-1-ynyl-5-(trifluoromethyl)phenyl]methylidene]-4H-pyrazol-1-ium-3-olate is CCCC#Cc1ccc(C(F)(F)F)cc1/C=[N+]1\N=C([O-])CC1(C)C.
What is the InChIKey of (1Z)-5,5-dimethyl-1-[[2-pent-1-ynyl-5-(trifluoromethyl)phenyl]methylidene]-4H-pyrazol-1-ium-3-olate?
The InChIKey is MBRUTZGTMQKCDH-FMCGGJTJSA-N. The full InChI is InChI=1S/C18H19F3N2O/c1-4-5-6-7-13-8-9-15(18(19,20)21)10-14(13)12-23-17(2,3)11-16(24)22-23/h8-10,12H,4-5,11H2,1-3H3/b23-12-.
What are the key properties of (1Z)-5,5-dimethyl-1-[[2-pent-1-ynyl-5-(trifluoromethyl)phenyl]methylidene]-4H-pyrazol-1-ium-3-olate?
(1Z)-5,5-dimethyl-1-[[2-pent-1-ynyl-5-(trifluoromethyl)phenyl]methylidene]-4H-pyrazol-1-ium-3-olate has a molecular weight of 336.36 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-5,5-dimethyl-1-[[2-pent-1-ynyl-5-(trifluoromethyl)phenyl]methylidene]-4H-pyrazol-1-ium-3-olate is sourced from PubChem (CID 71578463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).