(1Z)-5,5-dimethyl-1-(pyren-4-ylmethylidene)-4H-pyrazol-1-ium-3-olate

C22H18N2O — CID 134924561

IUPAC(1Z)-5,5-dimethyl-1-(pyren-4-ylmethylidene)-4H-pyrazol-1-ium-3-olate
SMILESCC1(C)CC([O-])=N/[N+]1=C\c1cc2cccc3ccc4cccc1c4c32
InChIInChI=1S/C22H18N2O/c1-22(2)12-19(25)23-24(22)13-17-11-16-7-3-5-14-9-10-15-6-4-8-18(17)21(15)20(14)16/h3-11,13H,12H2,1-2H3/b24-13-
InChIKeyXUQRFHMJABHHQA-CFRMEGHHSA-N
MW326.40 g/mol
LogP3.87
Rot. Bonds1

About (1Z)-5,5-dimethyl-1-(pyren-4-ylmethylidene)-4H-pyrazol-1-ium-3-olate

(1Z)-5,5-dimethyl-1-(pyren-4-ylmethylidene)-4H-pyrazol-1-ium-3-olate (PubChem CID 134924561) has the molecular formula C22H18N2O and a molecular weight of 326.40 g/mol. Its IUPAC name is (1Z)-5,5-dimethyl-1-(pyren-4-ylmethylidene)-4H-pyrazol-1-ium-3-olate.

Molecular Properties

Compound Name(1Z)-5,5-dimethyl-1-(pyren-4-ylmethylidene)-4H-pyrazol-1-ium-3-olate
PubChem CID134924561
Molecular FormulaC22H18N2O
Molecular Weight326.40 g/mol
Exact Mass326.14
IUPAC Name(1Z)-5,5-dimethyl-1-(pyren-4-ylmethylidene)-4H-pyrazol-1-ium-3-olate
SMILESCC1(C)CC([O-])=N/[N+]1=C\c1cc2cccc3ccc4cccc1c4c32
InChIInChI=1S/C22H18N2O/c1-22(2)12-19(25)23-24(22)13-17-11-16-7-3-5-14-9-10-15-6-4-8-18(17)21(15)20(14)16/h3-11,13H,12H2,1-2H3/b24-13-
InChIKeyXUQRFHMJABHHQA-CFRMEGHHSA-N
XLogP3.87
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.87
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

2-Naphthalenecarboxaldehyde, (2-naphthalenylmethylene)hydrazone
CID 9602920
N-[(Z)-anthracen-9-ylmethylideneamino]-N-ethylethanamine
CID 5918841
N-[(E)-9-anthrylmethyleneamino]-N-ethyl-ethanamine
CID 9556227
(1Z)-5,5-dimethyl-1-[(2,4,6-trimethylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate
CID 15505754
2-[(Diphenylmethylene)hydrazono]methyl naphthalene
CID 78597345
(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
(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
(2Z,4S)-4-phenyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
CID 134925309

Frequently Asked Questions

What is the IUPAC name of (1Z)-5,5-dimethyl-1-(pyren-4-ylmethylidene)-4H-pyrazol-1-ium-3-olate?
The IUPAC name of (1Z)-5,5-dimethyl-1-(pyren-4-ylmethylidene)-4H-pyrazol-1-ium-3-olate (CID 134924561) is (1Z)-5,5-dimethyl-1-(pyren-4-ylmethylidene)-4H-pyrazol-1-ium-3-olate.
What is the SMILES notation for (1Z)-5,5-dimethyl-1-(pyren-4-ylmethylidene)-4H-pyrazol-1-ium-3-olate?
The canonical SMILES for (1Z)-5,5-dimethyl-1-(pyren-4-ylmethylidene)-4H-pyrazol-1-ium-3-olate is CC1(C)CC([O-])=N/[N+]1=C\c1cc2cccc3ccc4cccc1c4c32.
What is the InChIKey of (1Z)-5,5-dimethyl-1-(pyren-4-ylmethylidene)-4H-pyrazol-1-ium-3-olate?
The InChIKey is XUQRFHMJABHHQA-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H18N2O/c1-22(2)12-19(25)23-24(22)13-17-11-16-7-3-5-14-9-10-15-6-4-8-18(17)21(15)20(14)16/h3-11,13H,12H2,1-2H3/b24-13-.
What are the key properties of (1Z)-5,5-dimethyl-1-(pyren-4-ylmethylidene)-4H-pyrazol-1-ium-3-olate?
(1Z)-5,5-dimethyl-1-(pyren-4-ylmethylidene)-4H-pyrazol-1-ium-3-olate has a molecular weight of 326.40 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-5,5-dimethyl-1-(pyren-4-ylmethylidene)-4H-pyrazol-1-ium-3-olate is sourced from PubChem (CID 134924561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).