(2E)-4-methyl-2-[phenyl(pyren-4-yl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate

C27H20N2O — CID 134925390

IUPAC(2E)-4-methyl-2-[phenyl(pyren-4-yl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
SMILESCC1C/[N+](=C(/c2ccccc2)c2cc3cccc4ccc5cccc2c5c43)N=C1[O-]
InChIInChI=1S/C27H20N2O/c1-17-16-29(28-27(17)30)26(20-7-3-2-4-8-20)23-15-21-11-5-9-18-13-14-19-10-6-12-22(23)25(19)24(18)21/h2-15,17H,16H2,1H3/b29-26+
InChIKeyPMZCNFGENHWTAW-PBBVDAKRSA-N
MW388.47 g/mol
LogP4.76
Rot. Bonds2

About (2E)-4-methyl-2-[phenyl(pyren-4-yl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate

(2E)-4-methyl-2-[phenyl(pyren-4-yl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 134925390) has the molecular formula C27H20N2O and a molecular weight of 388.47 g/mol. Its IUPAC name is (2E)-4-methyl-2-[phenyl(pyren-4-yl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name(2E)-4-methyl-2-[phenyl(pyren-4-yl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID134925390
Molecular FormulaC27H20N2O
Molecular Weight388.47 g/mol
Exact Mass388.16
IUPAC Name(2E)-4-methyl-2-[phenyl(pyren-4-yl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
SMILESCC1C/[N+](=C(/c2ccccc2)c2cc3cccc4ccc5cccc2c5c43)N=C1[O-]
InChIInChI=1S/C27H20N2O/c1-17-16-29(28-27(17)30)26(20-7-3-2-4-8-20)23-15-21-11-5-9-18-13-14-19-10-6-12-22(23)25(19)24(18)21/h2-15,17H,16H2,1H3/b29-26+
InChIKeyPMZCNFGENHWTAW-PBBVDAKRSA-N
XLogP4.76
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.76
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'}

Analyze (2E)-4-methyl-2-[phenyl(pyren-4-yl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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
(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 (2E)-4-methyl-2-[phenyl(pyren-4-yl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (2E)-4-methyl-2-[phenyl(pyren-4-yl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate (CID 134925390) is (2E)-4-methyl-2-[phenyl(pyren-4-yl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (2E)-4-methyl-2-[phenyl(pyren-4-yl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (2E)-4-methyl-2-[phenyl(pyren-4-yl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate is CC1C/[N+](=C(/c2ccccc2)c2cc3cccc4ccc5cccc2c5c43)N=C1[O-].
What is the InChIKey of (2E)-4-methyl-2-[phenyl(pyren-4-yl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is PMZCNFGENHWTAW-PBBVDAKRSA-N. The full InChI is InChI=1S/C27H20N2O/c1-17-16-29(28-27(17)30)26(20-7-3-2-4-8-20)23-15-21-11-5-9-18-13-14-19-10-6-12-22(23)25(19)24(18)21/h2-15,17H,16H2,1H3/b29-26+.
What are the key properties of (2E)-4-methyl-2-[phenyl(pyren-4-yl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
(2E)-4-methyl-2-[phenyl(pyren-4-yl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 388.47 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-methyl-2-[phenyl(pyren-4-yl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 134925390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).