(2Z)-2-[(2Z,4E,6E)-7-phenylhepta-2,4,6-trienylidene]-3,4-dihydropyrazol-2-ium-5-olate

C16H16N2O — CID 134925657

IUPAC(2Z)-2-[(2Z,4E,6E)-7-phenylhepta-2,4,6-trienylidene]-3,4-dihydropyrazol-2-ium-5-olate
SMILES[O-]C1=N/[N+](=C\C=C/C=C/C=C/c2ccccc2)CC1
InChIInChI=1S/C16H16N2O/c19-16-12-14-18(17-16)13-8-3-1-2-5-9-15-10-6-4-7-11-15/h1-11,13H,12,14H2/b2-1+,8-3-,9-5+,18-13-
InChIKeyRITNDRDOALDKLI-FZXDRGIZSA-N
MW252.32 g/mol
LogP1.97
Rot. Bonds4

About (2Z)-2-[(2Z,4E,6E)-7-phenylhepta-2,4,6-trienylidene]-3,4-dihydropyrazol-2-ium-5-olate

(2Z)-2-[(2Z,4E,6E)-7-phenylhepta-2,4,6-trienylidene]-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 134925657) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is (2Z)-2-[(2Z,4E,6E)-7-phenylhepta-2,4,6-trienylidene]-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name(2Z)-2-[(2Z,4E,6E)-7-phenylhepta-2,4,6-trienylidene]-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID134925657
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name(2Z)-2-[(2Z,4E,6E)-7-phenylhepta-2,4,6-trienylidene]-3,4-dihydropyrazol-2-ium-5-olate
SMILES[O-]C1=N/[N+](=C\C=C/C=C/C=C/c2ccccc2)CC1
InChIInChI=1S/C16H16N2O/c19-16-12-14-18(17-16)13-8-3-1-2-5-9-15-10-6-4-7-11-15/h1-11,13H,12,14H2/b2-1+,8-3-,9-5+,18-13-
InChIKeyRITNDRDOALDKLI-FZXDRGIZSA-N
XLogP1.97
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2Z)-2-[(2Z,4E,6E)-7-phenylhepta-2,4,6-trienylidene]-3,4-dihydropyrazol-2-ium-5-olate with MolForge

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Related Compounds

(E)-2-Benzylidene-5-oxopyrazolidin-2-ium-1-ide
CID 5919027
(2E)-1,1-Dimethyl-2-[(2E)-3-phenylprop-2-en-1-ylidene]hydrazine
CID 9614267
AC1Nybhi
CID 5875398
(2Z)-2-[(2-fluorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 11148217
(2Z)-2-[(4-fluorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 11974384
(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 12080113
(Z)-5-Oxo-2-(3-(trifluoromethyl)benzylidene)pyrazolidin-2-ium-1-ide
CID 134894873
(1Z)-1-[(4-fluorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
CID 135083789
trimethyl-[(E)-[(E)-3-phenylprop-2-enylidene]amino]azanium
CID 9573592
(2E)-1,1-dimethyl-2-(3-phenylpropylidene)hydrazine
CID 10419716
(1Z)-1-benzylidene-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
CID 11206463
(Z)-2-benzylidene-5-oxopyrazolidin-2-ium-1-ide
CID 11401051

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2Z,4E,6E)-7-phenylhepta-2,4,6-trienylidene]-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (2Z)-2-[(2Z,4E,6E)-7-phenylhepta-2,4,6-trienylidene]-3,4-dihydropyrazol-2-ium-5-olate (CID 134925657) is (2Z)-2-[(2Z,4E,6E)-7-phenylhepta-2,4,6-trienylidene]-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (2Z)-2-[(2Z,4E,6E)-7-phenylhepta-2,4,6-trienylidene]-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (2Z)-2-[(2Z,4E,6E)-7-phenylhepta-2,4,6-trienylidene]-3,4-dihydropyrazol-2-ium-5-olate is [O-]C1=N/[N+](=C\C=C/C=C/C=C/c2ccccc2)CC1.
What is the InChIKey of (2Z)-2-[(2Z,4E,6E)-7-phenylhepta-2,4,6-trienylidene]-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is RITNDRDOALDKLI-FZXDRGIZSA-N. The full InChI is InChI=1S/C16H16N2O/c19-16-12-14-18(17-16)13-8-3-1-2-5-9-15-10-6-4-7-11-15/h1-11,13H,12,14H2/b2-1+,8-3-,9-5+,18-13-.
What are the key properties of (2Z)-2-[(2Z,4E,6E)-7-phenylhepta-2,4,6-trienylidene]-3,4-dihydropyrazol-2-ium-5-olate?
(2Z)-2-[(2Z,4E,6E)-7-phenylhepta-2,4,6-trienylidene]-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 252.32 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2Z,4E,6E)-7-phenylhepta-2,4,6-trienylidene]-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 134925657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).