(2Z,3R)-3-methyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate

C21H16N2O — CID 134925666

IUPAC(2Z,3R)-3-methyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
SMILESC[C@@H]1CC([O-])=N/[N+]1=C\c1cc2cccc3ccc4cccc1c4c32
InChIInChI=1S/C21H16N2O/c1-13-10-19(24)22-23(13)12-17-11-16-6-2-4-14-8-9-15-5-3-7-18(17)21(15)20(14)16/h2-9,11-13H,10H2,1H3/b23-12-/t13-/m1/s1
InChIKeyDTDUYDFTWOXAJB-OTTIKCOKSA-N
MW312.37 g/mol
LogP3.48
Rot. Bonds1

About (2Z,3R)-3-methyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate

(2Z,3R)-3-methyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 134925666) has the molecular formula C21H16N2O and a molecular weight of 312.37 g/mol. Its IUPAC name is (2Z,3R)-3-methyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name(2Z,3R)-3-methyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID134925666
Molecular FormulaC21H16N2O
Molecular Weight312.37 g/mol
Exact Mass312.13
IUPAC Name(2Z,3R)-3-methyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
SMILESC[C@@H]1CC([O-])=N/[N+]1=C\c1cc2cccc3ccc4cccc1c4c32
InChIInChI=1S/C21H16N2O/c1-13-10-19(24)22-23(13)12-17-11-16-6-2-4-14-8-9-15-5-3-7-18(17)21(15)20(14)16/h2-9,11-13H,10H2,1H3/b23-12-/t13-/m1/s1
InChIKeyDTDUYDFTWOXAJB-OTTIKCOKSA-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

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
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
(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 (2Z,3R)-3-methyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (2Z,3R)-3-methyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate (CID 134925666) is (2Z,3R)-3-methyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (2Z,3R)-3-methyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (2Z,3R)-3-methyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate is C[C@@H]1CC([O-])=N/[N+]1=C\c1cc2cccc3ccc4cccc1c4c32.
What is the InChIKey of (2Z,3R)-3-methyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is DTDUYDFTWOXAJB-OTTIKCOKSA-N. The full InChI is InChI=1S/C21H16N2O/c1-13-10-19(24)22-23(13)12-17-11-16-6-2-4-14-8-9-15-5-3-7-18(17)21(15)20(14)16/h2-9,11-13H,10H2,1H3/b23-12-/t13-/m1/s1.
What are the key properties of (2Z,3R)-3-methyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate?
(2Z,3R)-3-methyl-2-(pyren-4-ylmethylidene)-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 (2Z,3R)-3-methyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 134925666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).