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

C17H24N2O — CID 134925394

IUPAC(2Z,4S)-4-hexyl-2-[(4-methylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
SMILESCCCCCC[C@H]1C/[N+](=C/c2ccc(C)cc2)N=C1[O-]
InChIInChI=1S/C17H24N2O/c1-3-4-5-6-7-16-13-19(18-17(16)20)12-15-10-8-14(2)9-11-15/h8-12,16H,3-7,13H2,1-2H3/b19-12-/t16-/m0/s1
InChIKeyKAQBPGZCTJRNSL-JJBLJPBOSA-N
MW272.39 g/mol
LogP2.70
Rot. Bonds6

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

(2Z,4S)-4-hexyl-2-[(4-methylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 134925394) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is (2Z,4S)-4-hexyl-2-[(4-methylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name(2Z,4S)-4-hexyl-2-[(4-methylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID134925394
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name(2Z,4S)-4-hexyl-2-[(4-methylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
SMILESCCCCCC[C@H]1C/[N+](=C/c2ccc(C)cc2)N=C1[O-]
InChIInChI=1S/C17H24N2O/c1-3-4-5-6-7-16-13-19(18-17(16)20)12-15-10-8-14(2)9-11-15/h8-12,16H,3-7,13H2,1-2H3/b19-12-/t16-/m0/s1
InChIKeyKAQBPGZCTJRNSL-JJBLJPBOSA-N
XLogP2.70
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.70
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

(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
(2E,4S)-2-benzylidene-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate
CID 134925258
(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
(2Z)-2-[(2Z,4E,6E)-7-phenylhepta-2,4,6-trienylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 134925657
(2Z)-2-[(2Z,4E,6E,8E,10E)-11-phenylundeca-2,4,6,8,10-pentaenylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 134925659
(2Z,4S)-4-hexyl-2-(naphthalen-1-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
CID 134925682

Frequently Asked Questions

What is the IUPAC name of (2Z,4S)-4-hexyl-2-[(4-methylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (2Z,4S)-4-hexyl-2-[(4-methylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate (CID 134925394) is (2Z,4S)-4-hexyl-2-[(4-methylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (2Z,4S)-4-hexyl-2-[(4-methylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (2Z,4S)-4-hexyl-2-[(4-methylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate is CCCCCC[C@H]1C/[N+](=C/c2ccc(C)cc2)N=C1[O-].
What is the InChIKey of (2Z,4S)-4-hexyl-2-[(4-methylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is KAQBPGZCTJRNSL-JJBLJPBOSA-N. The full InChI is InChI=1S/C17H24N2O/c1-3-4-5-6-7-16-13-19(18-17(16)20)12-15-10-8-14(2)9-11-15/h8-12,16H,3-7,13H2,1-2H3/b19-12-/t16-/m0/s1.
What are the key properties of (2Z,4S)-4-hexyl-2-[(4-methylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
(2Z,4S)-4-hexyl-2-[(4-methylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 272.39 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4S)-4-hexyl-2-[(4-methylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 134925394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).