(2E)-2-(1-pyren-4-ylethylidene)-3,4-dihydropyrazol-2-ium-5-olate

C21H16N2O — CID 134925277

IUPAC(2E)-2-(1-pyren-4-ylethylidene)-3,4-dihydropyrazol-2-ium-5-olate
SMILESC/C(c1cc2cccc3ccc4cccc1c4c32)=[N+]1/CCC([O-])=N1
InChIInChI=1S/C21H16N2O/c1-13(23-11-10-19(24)22-23)18-12-16-6-2-4-14-8-9-15-5-3-7-17(18)21(15)20(14)16/h2-9,12H,10-11H2,1H3/b23-13+
InChIKeyFJKWGHGUAXSZSA-YDZHTSKRSA-N
MW312.37 g/mol
LogP3.48
Rot. Bonds1

About (2E)-2-(1-pyren-4-ylethylidene)-3,4-dihydropyrazol-2-ium-5-olate

(2E)-2-(1-pyren-4-ylethylidene)-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 134925277) has the molecular formula C21H16N2O and a molecular weight of 312.37 g/mol. Its IUPAC name is (2E)-2-(1-pyren-4-ylethylidene)-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name(2E)-2-(1-pyren-4-ylethylidene)-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID134925277
Molecular FormulaC21H16N2O
Molecular Weight312.37 g/mol
Exact Mass312.13
IUPAC Name(2E)-2-(1-pyren-4-ylethylidene)-3,4-dihydropyrazol-2-ium-5-olate
SMILESC/C(c1cc2cccc3ccc4cccc1c4c32)=[N+]1/CCC([O-])=N1
InChIInChI=1S/C21H16N2O/c1-13(23-11-10-19(24)22-23)18-12-16-6-2-4-14-8-9-15-5-3-7-17(18)21(15)20(14)16/h2-9,12H,10-11H2,1H3/b23-13+
InChIKeyFJKWGHGUAXSZSA-YDZHTSKRSA-N
XLogP3.48
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.48
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

3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium
CID 71719995
(E)-1-Naphthalen-2-yl-N-[(E)-1-naphthalen-2-ylethylideneamino]ethanimine
CID 9582864
1,2-Bis(1-(naphthalen-2-yl)ethylidene)hydrazine
CID 263925
(Z)-1-naphthalen-2-yl-N-[(Z)-1-naphthalen-2-ylethylideneamino]ethanimine
CID 5712301
2-[(Diphenylmethylene)hydrazono]methyl naphthalene
CID 78597345
(Z)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)-N-[(Z)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]ethanimine
CID 102523840
Dianthrylidenehydrazine
CID 132276751
(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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-pyren-4-ylethylidene)-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (2E)-2-(1-pyren-4-ylethylidene)-3,4-dihydropyrazol-2-ium-5-olate (CID 134925277) is (2E)-2-(1-pyren-4-ylethylidene)-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (2E)-2-(1-pyren-4-ylethylidene)-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (2E)-2-(1-pyren-4-ylethylidene)-3,4-dihydropyrazol-2-ium-5-olate is C/C(c1cc2cccc3ccc4cccc1c4c32)=[N+]1/CCC([O-])=N1.
What is the InChIKey of (2E)-2-(1-pyren-4-ylethylidene)-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is FJKWGHGUAXSZSA-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H16N2O/c1-13(23-11-10-19(24)22-23)18-12-16-6-2-4-14-8-9-15-5-3-7-17(18)21(15)20(14)16/h2-9,12H,10-11H2,1H3/b23-13+.
What are the key properties of (2E)-2-(1-pyren-4-ylethylidene)-3,4-dihydropyrazol-2-ium-5-olate?
(2E)-2-(1-pyren-4-ylethylidene)-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 312.37 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-pyren-4-ylethylidene)-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 134925277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).