(2Z,3R,4R)-2-benzylidene-4-morpholin-4-yl-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate

C20H21N3O2 — CID 134877093

IUPAC(2Z,3R,4R)-2-benzylidene-4-morpholin-4-yl-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
SMILES[O-]C1=N/[N+](=C\c2ccccc2)[C@H](c2ccccc2)[C@H]1N1CCOCC1
InChIInChI=1S/C20H21N3O2/c24-20-19(22-11-13-25-14-12-22)18(17-9-5-2-6-10-17)23(21-20)15-16-7-3-1-4-8-16/h1-10,15,18-19H,11-14H2/b23-15-/t18-,19-/m1/s1
InChIKeyMGTZBYPGIMYFDD-NNCBWZTOSA-N
MW335.41 g/mol
LogP1.25
Rot. Bonds3

About (2Z,3R,4R)-2-benzylidene-4-morpholin-4-yl-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate

(2Z,3R,4R)-2-benzylidene-4-morpholin-4-yl-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 134877093) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (2Z,3R,4R)-2-benzylidene-4-morpholin-4-yl-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name(2Z,3R,4R)-2-benzylidene-4-morpholin-4-yl-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID134877093
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name(2Z,3R,4R)-2-benzylidene-4-morpholin-4-yl-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
SMILES[O-]C1=N/[N+](=C\c2ccccc2)[C@H](c2ccccc2)[C@H]1N1CCOCC1
InChIInChI=1S/C20H21N3O2/c24-20-19(22-11-13-25-14-12-22)18(17-9-5-2-6-10-17)23(21-20)15-16-7-3-1-4-8-16/h1-10,15,18-19H,11-14H2/b23-15-/t18-,19-/m1/s1
InChIKeyMGTZBYPGIMYFDD-NNCBWZTOSA-N
XLogP1.25
TPSA50.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2Z,3R,4R)-2-benzylidene-4-morpholin-4-yl-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate with MolForge

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Launch Full Analysis

Related Compounds

1-[2-(4s)-4-Phenyl-4,5-dihydrooxazol-2-ylethyl]piperidine
CID 25027203
(2Z,3R,4R)-2-benzylidene-4-[bis(prop-2-enyl)amino]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 134925647
N-[(S)-[(3S)-4-methylmorpholin-3-yl]-phenylmethyl]-1,1-diphenylmethanimine
CID 168306244
2-[(1,4-Dibenzylpiperazin-2-yl)methyl]-4,5-dihydro-1,3-oxazole
CID 18982056

Frequently Asked Questions

What is the IUPAC name of (2Z,3R,4R)-2-benzylidene-4-morpholin-4-yl-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (2Z,3R,4R)-2-benzylidene-4-morpholin-4-yl-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate (CID 134877093) is (2Z,3R,4R)-2-benzylidene-4-morpholin-4-yl-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (2Z,3R,4R)-2-benzylidene-4-morpholin-4-yl-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (2Z,3R,4R)-2-benzylidene-4-morpholin-4-yl-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate is [O-]C1=N/[N+](=C\c2ccccc2)[C@H](c2ccccc2)[C@H]1N1CCOCC1.
What is the InChIKey of (2Z,3R,4R)-2-benzylidene-4-morpholin-4-yl-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is MGTZBYPGIMYFDD-NNCBWZTOSA-N. The full InChI is InChI=1S/C20H21N3O2/c24-20-19(22-11-13-25-14-12-22)18(17-9-5-2-6-10-17)23(21-20)15-16-7-3-1-4-8-16/h1-10,15,18-19H,11-14H2/b23-15-/t18-,19-/m1/s1.
What are the key properties of (2Z,3R,4R)-2-benzylidene-4-morpholin-4-yl-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate?
(2Z,3R,4R)-2-benzylidene-4-morpholin-4-yl-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 335.41 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3R,4R)-2-benzylidene-4-morpholin-4-yl-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 134877093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).