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

C26H18N2O — CID 134925309

IUPAC(2Z,4S)-4-phenyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
SMILES[O-]C1=N/[N+](=C\c2cc3cccc4ccc5cccc2c5c43)C[C@@H]1c1ccccc1
InChIInChI=1S/C26H18N2O/c29-26-23(17-6-2-1-3-7-17)16-28(27-26)15-21-14-20-10-4-8-18-12-13-19-9-5-11-22(21)25(19)24(18)20/h1-15,23H,16H2/b28-15-/t23-/m1/s1
InChIKeyYMMMCZQZXXSNOI-PLIDZJGOSA-N
MW374.44 g/mol
LogP4.49
Rot. Bonds2

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

(2Z,4S)-4-phenyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 134925309) has the molecular formula C26H18N2O and a molecular weight of 374.44 g/mol. Its IUPAC name is (2Z,4S)-4-phenyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name(2Z,4S)-4-phenyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID134925309
Molecular FormulaC26H18N2O
Molecular Weight374.44 g/mol
Exact Mass374.14
IUPAC Name(2Z,4S)-4-phenyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
SMILES[O-]C1=N/[N+](=C\c2cc3cccc4ccc5cccc2c5c43)C[C@@H]1c1ccccc1
InChIInChI=1S/C26H18N2O/c29-26-23(17-6-2-1-3-7-17)16-28(27-26)15-21-14-20-10-4-8-18-12-13-19-9-5-11-22(21)25(19)24(18)20/h1-15,23H,16H2/b28-15-/t23-/m1/s1
InChIKeyYMMMCZQZXXSNOI-PLIDZJGOSA-N
XLogP4.49
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
(2Z,4S)-4-hexyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
CID 134925256
(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
(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
2-(Anthracen-9-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
CID 5260325

Frequently Asked Questions

What is the IUPAC name of (2Z,4S)-4-phenyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (2Z,4S)-4-phenyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate (CID 134925309) is (2Z,4S)-4-phenyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (2Z,4S)-4-phenyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (2Z,4S)-4-phenyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate is [O-]C1=N/[N+](=C\c2cc3cccc4ccc5cccc2c5c43)C[C@@H]1c1ccccc1.
What is the InChIKey of (2Z,4S)-4-phenyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is YMMMCZQZXXSNOI-PLIDZJGOSA-N. The full InChI is InChI=1S/C26H18N2O/c29-26-23(17-6-2-1-3-7-17)16-28(27-26)15-21-14-20-10-4-8-18-12-13-19-9-5-11-22(21)25(19)24(18)20/h1-15,23H,16H2/b28-15-/t23-/m1/s1.
What are the key properties of (2Z,4S)-4-phenyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate?
(2Z,4S)-4-phenyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 374.44 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4S)-4-phenyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 134925309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).