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

C17H21N3O — CID 134925281

IUPAC(2Z,4S)-2-[(4-cyanophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate
SMILESCCCCCC[C@H]1C/[N+](=C/c2ccc(C#N)cc2)N=C1[O-]
InChIInChI=1S/C17H21N3O/c1-2-3-4-5-6-16-13-20(19-17(16)21)12-15-9-7-14(11-18)8-10-15/h7-10,12,16H,2-6,13H2,1H3/b20-12-/t16-/m0/s1
InChIKeyOWLFLNQRWAEWMN-DEFALTHMSA-N
MW283.38 g/mol
LogP2.26
Rot. Bonds6

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

(2Z,4S)-2-[(4-cyanophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 134925281) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is (2Z,4S)-2-[(4-cyanophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name(2Z,4S)-2-[(4-cyanophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID134925281
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name(2Z,4S)-2-[(4-cyanophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate
SMILESCCCCCC[C@H]1C/[N+](=C/c2ccc(C#N)cc2)N=C1[O-]
InChIInChI=1S/C17H21N3O/c1-2-3-4-5-6-16-13-20(19-17(16)21)12-15-9-7-14(11-18)8-10-15/h7-10,12,16H,2-6,13H2,1H3/b20-12-/t16-/m0/s1
InChIKeyOWLFLNQRWAEWMN-DEFALTHMSA-N
XLogP2.26
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,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)-2-benzylidene-3-(4-methylphenyl)-3,4-dihydropyrazol-2-ium-5-olate
CID 166446312
(1Z)-1-[(4-cyanophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
CID 46919349
(2Z)-2-[(4-cyanophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 72724241
2-[(4-Cyanophenyl)methylidene]-3,3-dimethyl-5-oxopyrazolidin-2-ium-1-ide
CID 75254406
(2Z)-2-benzylidene-3-cyclohexyl-3,4-dihydropyrazol-2-ium-5-olate
CID 177453070
(1Z)-1-benzylidene-2-aza-1-azoniaspiro[4.5]dec-2-en-3-olate
CID 177476635
(2Z)-2-[(4-ethylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 177575951
(1E)-1-[(4-cyanophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
CID 177613830

Frequently Asked Questions

What is the IUPAC name of (2Z,4S)-2-[(4-cyanophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (2Z,4S)-2-[(4-cyanophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate (CID 134925281) is (2Z,4S)-2-[(4-cyanophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (2Z,4S)-2-[(4-cyanophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (2Z,4S)-2-[(4-cyanophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate is CCCCCC[C@H]1C/[N+](=C/c2ccc(C#N)cc2)N=C1[O-].
What is the InChIKey of (2Z,4S)-2-[(4-cyanophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is OWLFLNQRWAEWMN-DEFALTHMSA-N. The full InChI is InChI=1S/C17H21N3O/c1-2-3-4-5-6-16-13-20(19-17(16)21)12-15-9-7-14(11-18)8-10-15/h7-10,12,16H,2-6,13H2,1H3/b20-12-/t16-/m0/s1.
What are the key properties of (2Z,4S)-2-[(4-cyanophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate?
(2Z,4S)-2-[(4-cyanophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 283.38 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4S)-2-[(4-cyanophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 134925281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).