(2Z,4S)-2-[(4-bromophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate

C16H21BrN2O — CID 134925285

IUPAC(2Z,4S)-2-[(4-bromophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate
SMILESCCCCCC[C@H]1C/[N+](=C/c2ccc(Br)cc2)N=C1[O-]
InChIInChI=1S/C16H21BrN2O/c1-2-3-4-5-6-14-12-19(18-16(14)20)11-13-7-9-15(17)10-8-13/h7-11,14H,2-6,12H2,1H3/b19-11-/t14-/m0/s1
InChIKeyOQMUBEJYGQLWTJ-KVMVOAJRSA-N
MW337.26 g/mol
LogP3.15
Rot. Bonds6

About (2Z,4S)-2-[(4-bromophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate

(2Z,4S)-2-[(4-bromophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 134925285) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is (2Z,4S)-2-[(4-bromophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name(2Z,4S)-2-[(4-bromophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID134925285
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name(2Z,4S)-2-[(4-bromophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate
SMILESCCCCCC[C@H]1C/[N+](=C/c2ccc(Br)cc2)N=C1[O-]
InChIInChI=1S/C16H21BrN2O/c1-2-3-4-5-6-14-12-19(18-16(14)20)11-13-7-9-15(17)10-8-13/h7-11,14H,2-6,12H2,1H3/b19-11-/t14-/m0/s1
InChIKeyOQMUBEJYGQLWTJ-KVMVOAJRSA-N
XLogP3.15
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(4-bromophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 23658983
(2E,4S)-2-benzylidene-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate
CID 134925258
(2Z,4S)-2-[(3-bromophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate
CID 134925283
(2Z,4S)-4-hexyl-2-[(4-methylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 134925394
(2Z)-2-[(4-bromophenyl)methylidene]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 166446310
(1Z)-1-[(4-bromophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
CID 44238622
(2E)-2-[(4-bromophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 49788584
(1E)-1-[(4-bromophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
CID 177404697

Frequently Asked Questions

What is the IUPAC name of (2Z,4S)-2-[(4-bromophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (2Z,4S)-2-[(4-bromophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate (CID 134925285) is (2Z,4S)-2-[(4-bromophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (2Z,4S)-2-[(4-bromophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (2Z,4S)-2-[(4-bromophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate is CCCCCC[C@H]1C/[N+](=C/c2ccc(Br)cc2)N=C1[O-].
What is the InChIKey of (2Z,4S)-2-[(4-bromophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is OQMUBEJYGQLWTJ-KVMVOAJRSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-2-3-4-5-6-14-12-19(18-16(14)20)11-13-7-9-15(17)10-8-13/h7-11,14H,2-6,12H2,1H3/b19-11-/t14-/m0/s1.
What are the key properties of (2Z,4S)-2-[(4-bromophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate?
(2Z,4S)-2-[(4-bromophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 337.26 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4S)-2-[(4-bromophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 134925285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).