(2Z,4S)-4-hexyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate

C26H26N2O — CID 134925256

IUPAC(2Z,4S)-4-hexyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
SMILESCCCCCC[C@H]1C/[N+](=C/c2cc3cccc4ccc5cccc2c5c43)N=C1[O-]
InChIInChI=1S/C26H26N2O/c1-2-3-4-5-8-21-16-28(27-26(21)29)17-22-15-20-11-6-9-18-13-14-19-10-7-12-23(22)25(19)24(18)20/h6-7,9-15,17,21H,2-5,8,16H2,1H3/b28-17-/t21-/m0/s1
InChIKeyBOJNPFCTIXUJMS-LQULIRLISA-N
MW382.51 g/mol
LogP5.29
Rot. Bonds6

About (2Z,4S)-4-hexyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate

(2Z,4S)-4-hexyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 134925256) has the molecular formula C26H26N2O and a molecular weight of 382.51 g/mol. Its IUPAC name is (2Z,4S)-4-hexyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name(2Z,4S)-4-hexyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID134925256
Molecular FormulaC26H26N2O
Molecular Weight382.51 g/mol
Exact Mass382.20
IUPAC Name(2Z,4S)-4-hexyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
SMILESCCCCCC[C@H]1C/[N+](=C/c2cc3cccc4ccc5cccc2c5c43)N=C1[O-]
InChIInChI=1S/C26H26N2O/c1-2-3-4-5-8-21-16-28(27-26(21)29)17-22-15-20-11-6-9-18-13-14-19-10-7-12-23(22)25(19)24(18)20/h6-7,9-15,17,21H,2-5,8,16H2,1H3/b28-17-/t21-/m0/s1
InChIKeyBOJNPFCTIXUJMS-LQULIRLISA-N
XLogP5.29
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(anthracen-1-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
CID 134924212
(2Z)-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
CID 134924214
(1Z)-5,5-dimethyl-1-(pyren-4-ylmethylidene)-4H-pyrazol-1-ium-3-olate
CID 134924561
(2E)-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
CID 134925254
(2E)-2-(1-pyren-4-ylethylidene)-3,4-dihydropyrazol-2-ium-5-olate
CID 134925277
(2E)-4-methyl-2-(1-pyren-4-ylethylidene)-3,4-dihydropyrazol-2-ium-5-olate
CID 134925279
(2Z,4S)-4-phenyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
CID 134925309
(2E)-4-methyl-2-[phenyl(pyren-4-yl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 134925390
(2Z,3R)-3-methyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
CID 134925666
(2Z,4S)-4-hexyl-2-(naphthalen-1-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
CID 134925682
(2Z,4S)-4-hexyl-2-(naphthalen-2-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
CID 134925684
(1Z)-5,5-dimethyl-1-(naphthalen-2-ylmethylidene)-4H-pyrazol-1-ium-3-olate
CID 135078921

Frequently Asked Questions

What is the IUPAC name of (2Z,4S)-4-hexyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (2Z,4S)-4-hexyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate (CID 134925256) is (2Z,4S)-4-hexyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (2Z,4S)-4-hexyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (2Z,4S)-4-hexyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate is CCCCCC[C@H]1C/[N+](=C/c2cc3cccc4ccc5cccc2c5c43)N=C1[O-].
What is the InChIKey of (2Z,4S)-4-hexyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is BOJNPFCTIXUJMS-LQULIRLISA-N. The full InChI is InChI=1S/C26H26N2O/c1-2-3-4-5-8-21-16-28(27-26(21)29)17-22-15-20-11-6-9-18-13-14-19-10-7-12-23(22)25(19)24(18)20/h6-7,9-15,17,21H,2-5,8,16H2,1H3/b28-17-/t21-/m0/s1.
What are the key properties of (2Z,4S)-4-hexyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate?
(2Z,4S)-4-hexyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 382.51 g/mol, XLogP of 5.29, 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-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 134925256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).