(2Z,3S)-2-benzylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate

C16H14N2O — CID 135076445

IUPAC(2Z,3S)-2-benzylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
SMILES[O-]C1=N/[N+](=C\c2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C16H14N2O/c19-16-11-15(14-9-5-2-6-10-14)18(17-16)12-13-7-3-1-4-8-13/h1-10,12,15H,11H2/b18-12-/t15-/m0/s1
InChIKeyHXZWRXNYEMAPSJ-BRYHAGSVSA-N
MW250.30 g/mol
LogP1.94
Rot. Bonds2

About (2Z,3S)-2-benzylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate

(2Z,3S)-2-benzylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 135076445) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is (2Z,3S)-2-benzylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name(2Z,3S)-2-benzylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID135076445
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name(2Z,3S)-2-benzylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
SMILES[O-]C1=N/[N+](=C\c2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C16H14N2O/c19-16-11-15(14-9-5-2-6-10-14)18(17-16)12-13-7-3-1-4-8-13/h1-10,12,15H,11H2/b18-12-/t15-/m0/s1
InChIKeyHXZWRXNYEMAPSJ-BRYHAGSVSA-N
XLogP1.94
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.94
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

(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)-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
(2Z,3S)-2-[(2-fluorophenyl)methylidene]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 177625400

Frequently Asked Questions

What is the IUPAC name of (2Z,3S)-2-benzylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (2Z,3S)-2-benzylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate (CID 135076445) is (2Z,3S)-2-benzylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (2Z,3S)-2-benzylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (2Z,3S)-2-benzylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate is [O-]C1=N/[N+](=C\c2ccccc2)[C@H](c2ccccc2)C1.
What is the InChIKey of (2Z,3S)-2-benzylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is HXZWRXNYEMAPSJ-BRYHAGSVSA-N. The full InChI is InChI=1S/C16H14N2O/c19-16-11-15(14-9-5-2-6-10-14)18(17-16)12-13-7-3-1-4-8-13/h1-10,12,15H,11H2/b18-12-/t15-/m0/s1.
What are the key properties of (2Z,3S)-2-benzylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate?
(2Z,3S)-2-benzylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 250.30 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3S)-2-benzylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 135076445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).