(2Z)-3-phenyl-2-[(E)-3-phenylprop-2-enylidene]-3,4-dihydropyrazol-2-ium-5-olate

C18H16N2O — CID 11044037

IUPAC(2Z)-3-phenyl-2-[(E)-3-phenylprop-2-enylidene]-3,4-dihydropyrazol-2-ium-5-olate
SMILES[O-]C1=N/[N+](=C\C=C\c2ccccc2)C(c2ccccc2)C1
InChIInChI=1S/C18H16N2O/c21-18-14-17(16-11-5-2-6-12-16)20(19-18)13-7-10-15-8-3-1-4-9-15/h1-13,17H,14H2/b10-7+,20-13-
InChIKeyTYSOZMOGQAAASA-WAYKPHQQSA-N
MW276.34 g/mol
LogP2.60
Rot. Bonds3

About (2Z)-3-phenyl-2-[(E)-3-phenylprop-2-enylidene]-3,4-dihydropyrazol-2-ium-5-olate

(2Z)-3-phenyl-2-[(E)-3-phenylprop-2-enylidene]-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 11044037) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is (2Z)-3-phenyl-2-[(E)-3-phenylprop-2-enylidene]-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name(2Z)-3-phenyl-2-[(E)-3-phenylprop-2-enylidene]-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID11044037
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name(2Z)-3-phenyl-2-[(E)-3-phenylprop-2-enylidene]-3,4-dihydropyrazol-2-ium-5-olate
SMILES[O-]C1=N/[N+](=C\C=C\c2ccccc2)C(c2ccccc2)C1
InChIInChI=1S/C18H16N2O/c21-18-14-17(16-11-5-2-6-12-16)20(19-18)13-7-10-15-8-3-1-4-9-15/h1-13,17H,14H2/b10-7+,20-13-
InChIKeyTYSOZMOGQAAASA-WAYKPHQQSA-N
XLogP2.60
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_B(3)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-benzylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 12199809
2-benzhydrylidene-3-phenyl-3H-diazet-2-ium-4-olate
CID 13017105
(2E,4S)-2-benzylidene-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate
CID 134925258
(2Z,4S)-4-hexyl-2-[(4-methylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 134925394
(2Z)-3-phenyl-2-[(Z)-4-phenylbut-3-enylidene]-3H-diazet-2-ium-4-olate
CID 134925522
(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-[(4-bromophenyl)methylidene]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 166446310
(2Z)-2-benzylidene-3-(4-methylphenyl)-3,4-dihydropyrazol-2-ium-5-olate
CID 166446312
(2Z,3S)-2-benzylidene-3-(3-bromophenyl)-3,4-dihydropyrazol-2-ium-5-olate
CID 177469890
(2Z)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 16658258
(2Z,3R)-2-[(2-fluorophenyl)methylidene]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 177581618

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-phenyl-2-[(E)-3-phenylprop-2-enylidene]-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (2Z)-3-phenyl-2-[(E)-3-phenylprop-2-enylidene]-3,4-dihydropyrazol-2-ium-5-olate (CID 11044037) is (2Z)-3-phenyl-2-[(E)-3-phenylprop-2-enylidene]-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (2Z)-3-phenyl-2-[(E)-3-phenylprop-2-enylidene]-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (2Z)-3-phenyl-2-[(E)-3-phenylprop-2-enylidene]-3,4-dihydropyrazol-2-ium-5-olate is [O-]C1=N/[N+](=C\C=C\c2ccccc2)C(c2ccccc2)C1.
What is the InChIKey of (2Z)-3-phenyl-2-[(E)-3-phenylprop-2-enylidene]-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is TYSOZMOGQAAASA-WAYKPHQQSA-N. The full InChI is InChI=1S/C18H16N2O/c21-18-14-17(16-11-5-2-6-12-16)20(19-18)13-7-10-15-8-3-1-4-9-15/h1-13,17H,14H2/b10-7+,20-13-.
What are the key properties of (2Z)-3-phenyl-2-[(E)-3-phenylprop-2-enylidene]-3,4-dihydropyrazol-2-ium-5-olate?
(2Z)-3-phenyl-2-[(E)-3-phenylprop-2-enylidene]-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 276.34 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-phenyl-2-[(E)-3-phenylprop-2-enylidene]-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 11044037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).