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

C20H14N2O — CID 134925254

IUPAC(2E)-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
SMILES[O-]C1=N/[N+](=C/c2cc3cccc4ccc5cccc2c5c43)CC1
InChIInChI=1S/C20H14N2O/c23-18-9-10-22(21-18)12-16-11-15-5-1-3-13-7-8-14-4-2-6-17(16)20(14)19(13)15/h1-8,11-12H,9-10H2/b22-12+
InChIKeyMJYYOYYPJLTTSQ-WSDLNYQXSA-N
MW298.35 g/mol
LogP3.09
Rot. Bonds1

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

(2E)-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 134925254) has the molecular formula C20H14N2O and a molecular weight of 298.35 g/mol. Its IUPAC name is (2E)-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name(2E)-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID134925254
Molecular FormulaC20H14N2O
Molecular Weight298.35 g/mol
Exact Mass298.11
IUPAC Name(2E)-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
SMILES[O-]C1=N/[N+](=C/c2cc3cccc4ccc5cccc2c5c43)CC1
InChIInChI=1S/C20H14N2O/c23-18-9-10-22(21-18)12-16-11-15-5-1-3-13-7-8-14-4-2-6-17(16)20(14)19(13)15/h1-8,11-12H,9-10H2/b22-12+
InChIKeyMJYYOYYPJLTTSQ-WSDLNYQXSA-N
XLogP3.09
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 53.09
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

N~1~,N~2~-Bis(1-naphthylmethylene)-1,2-ethanediamine
CID 361325
1-Naphthalenecarboxaldehyde, 2-(1-naphthalenylmethylene)hydrazone
CID 6861471
N-[(E)-[10-[(E)-(dimethylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-N-methylmethanamine
CID 44365678
Naphthalazine
CID 75063
1-Pyrenyldiazomethane
CID 2762674
2-Naphthalenecarboxaldehyde, (2-naphthalenylmethylene)hydrazone
CID 9602920
Pyren-1-ylmethylene-hydrazine
CID 5377088
9-Anthracenecarboxaldehyde azine
CID 6896685
1-Pyrenecarboxaldehyde hydrazone
CID 618521
N-(9-Anthracenylmethylene)methanamine
CID 12484162
Anthryldiazomethane
CID 23505455
1-anthracen-9-yl-N-ethylmethanimine
CID 101069422

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (2E)-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate (CID 134925254) is (2E)-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (2E)-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (2E)-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate is [O-]C1=N/[N+](=C/c2cc3cccc4ccc5cccc2c5c43)CC1.
What is the InChIKey of (2E)-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is MJYYOYYPJLTTSQ-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H14N2O/c23-18-9-10-22(21-18)12-16-11-15-5-1-3-13-7-8-14-4-2-6-17(16)20(14)19(13)15/h1-8,11-12H,9-10H2/b22-12+.
What are the key properties of (2E)-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate?
(2E)-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 298.35 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 134925254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).