(2E,4S)-2-benzylidene-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate

C16H22N2O — CID 134925258

IUPAC(2E,4S)-2-benzylidene-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate
SMILESCCCCCC[C@H]1C/[N+](=C\c2ccccc2)N=C1[O-]
InChIInChI=1S/C16H22N2O/c1-2-3-4-8-11-15-13-18(17-16(15)19)12-14-9-6-5-7-10-14/h5-7,9-10,12,15H,2-4,8,11,13H2,1H3/b18-12+/t15-/m0/s1
InChIKeyJCEZHSKFDGAXOE-BRFSQIRFSA-N
MW258.37 g/mol
LogP2.39
Rot. Bonds6

About (2E,4S)-2-benzylidene-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate

(2E,4S)-2-benzylidene-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 134925258) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is (2E,4S)-2-benzylidene-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name(2E,4S)-2-benzylidene-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID134925258
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name(2E,4S)-2-benzylidene-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate
SMILESCCCCCC[C@H]1C/[N+](=C\c2ccccc2)N=C1[O-]
InChIInChI=1S/C16H22N2O/c1-2-3-4-8-11-15-13-18(17-16(15)19)12-14-9-6-5-7-10-14/h5-7,9-10,12,15H,2-4,8,11,13H2,1H3/b18-12+/t15-/m0/s1
InChIKeyJCEZHSKFDGAXOE-BRFSQIRFSA-N
XLogP2.39
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.39
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

(E)-2-Benzylidene-5-oxopyrazolidin-2-ium-1-ide
CID 5919027
AC1Nybhi
CID 5875398
(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
(2E)-2-benzylidene-4-methyl-3,4-dihydropyrazol-2-ium-5-olate
CID 12199807
(2Z)-2-benzylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 12199809
(2Z)-2-benzylidene-4-methyl-3,4-dihydropyrazol-2-ium-5-olate
CID 14933813
(1Z)-1-[(4-tert-butylphenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
CID 44238619
(2Z,4S)-2-[(4-cyanophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate
CID 134925281
(2Z,4S)-2-[(3-bromophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate
CID 134925283
(2Z,4S)-2-[(4-bromophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate
CID 134925285
(2Z,4S)-2-[(4-chlorophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate
CID 134925392

Frequently Asked Questions

What is the IUPAC name of (2E,4S)-2-benzylidene-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (2E,4S)-2-benzylidene-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate (CID 134925258) is (2E,4S)-2-benzylidene-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (2E,4S)-2-benzylidene-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (2E,4S)-2-benzylidene-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate is CCCCCC[C@H]1C/[N+](=C\c2ccccc2)N=C1[O-].
What is the InChIKey of (2E,4S)-2-benzylidene-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is JCEZHSKFDGAXOE-BRFSQIRFSA-N. The full InChI is InChI=1S/C16H22N2O/c1-2-3-4-8-11-15-13-18(17-16(15)19)12-14-9-6-5-7-10-14/h5-7,9-10,12,15H,2-4,8,11,13H2,1H3/b18-12+/t15-/m0/s1.
What are the key properties of (2E,4S)-2-benzylidene-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate?
(2E,4S)-2-benzylidene-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 258.37 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4S)-2-benzylidene-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 134925258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).