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

C16H13BrN2O — CID 177469890

IUPAC(2Z,3S)-2-benzylidene-3-(3-bromophenyl)-3,4-dihydropyrazol-2-ium-5-olate
SMILES[O-]C1=N/[N+](=C\c2ccccc2)[C@H](c2cccc(Br)c2)C1
InChIInChI=1S/C16H13BrN2O/c17-14-8-4-7-13(9-14)15-10-16(20)18-19(15)11-12-5-2-1-3-6-12/h1-9,11,15H,10H2/b19-11-/t15-/m0/s1
InChIKeyNWKPTAAOIPRPCQ-VUQQOUJSSA-N
MW329.20 g/mol
LogP2.70
Rot. Bonds2

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

(2Z,3S)-2-benzylidene-3-(3-bromophenyl)-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 177469890) has the molecular formula C16H13BrN2O and a molecular weight of 329.20 g/mol. Its IUPAC name is (2Z,3S)-2-benzylidene-3-(3-bromophenyl)-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name(2Z,3S)-2-benzylidene-3-(3-bromophenyl)-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID177469890
Molecular FormulaC16H13BrN2O
Molecular Weight329.20 g/mol
Exact Mass328.02
IUPAC Name(2Z,3S)-2-benzylidene-3-(3-bromophenyl)-3,4-dihydropyrazol-2-ium-5-olate
SMILES[O-]C1=N/[N+](=C\c2ccccc2)[C@H](c2cccc(Br)c2)C1
InChIInChI=1S/C16H13BrN2O/c17-14-8-4-7-13(9-14)15-10-16(20)18-19(15)11-12-5-2-1-3-6-12/h1-9,11,15H,10H2/b19-11-/t15-/m0/s1
InChIKeyNWKPTAAOIPRPCQ-VUQQOUJSSA-N
XLogP2.70
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 52.70
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
(2Z,4S)-2-[(3-bromophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate
CID 134925283
(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,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
4-[(3-bromophenyl)methyl]-2-phenyl-4H-imidazole
CID 174433798
(2Z)-3-phenyl-2-[(E)-3-phenylprop-2-enylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 11044037
3-[(3-Bromophenyl)methylideneamino]-3-phenylpropan-1-ol
CID 101452225
(2Z)-2-(cyclohexylmethylidene)-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 177423845
(2Z)-2-benzylidene-3-(3-bromophenyl)-3,4-dihydropyrazol-2-ium-5-olate
CID 177501299

Frequently Asked Questions

What is the IUPAC name of (2Z,3S)-2-benzylidene-3-(3-bromophenyl)-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (2Z,3S)-2-benzylidene-3-(3-bromophenyl)-3,4-dihydropyrazol-2-ium-5-olate (CID 177469890) is (2Z,3S)-2-benzylidene-3-(3-bromophenyl)-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (2Z,3S)-2-benzylidene-3-(3-bromophenyl)-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (2Z,3S)-2-benzylidene-3-(3-bromophenyl)-3,4-dihydropyrazol-2-ium-5-olate is [O-]C1=N/[N+](=C\c2ccccc2)[C@H](c2cccc(Br)c2)C1.
What is the InChIKey of (2Z,3S)-2-benzylidene-3-(3-bromophenyl)-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is NWKPTAAOIPRPCQ-VUQQOUJSSA-N. The full InChI is InChI=1S/C16H13BrN2O/c17-14-8-4-7-13(9-14)15-10-16(20)18-19(15)11-12-5-2-1-3-6-12/h1-9,11,15H,10H2/b19-11-/t15-/m0/s1.
What are the key properties of (2Z,3S)-2-benzylidene-3-(3-bromophenyl)-3,4-dihydropyrazol-2-ium-5-olate?
(2Z,3S)-2-benzylidene-3-(3-bromophenyl)-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 329.20 g/mol, XLogP of 2.70, 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-(3-bromophenyl)-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 177469890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).