4-[[cyclopropyl-[2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate

C23H22N6O4 — CID 53291795

IUPAC4-[[cyclopropyl-[2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate
SMILESC[n+]1noc([O-])c1CN(C1CC1)C1CC(=O)N(c2ccc(/N=N/c3ccccc3)cc2)C1=O
InChIInChI=1S/C23H22N6O4/c1-27-20(23(32)33-26-27)14-28(17-11-12-17)19-13-21(30)29(22(19)31)18-9-7-16(8-10-18)25-24-15-5-3-2-4-6-15/h2-10,17,19H,11-14H2,1H3/b25-24+
InChIKeyKCVSSEQCXSRWLM-OCOZRVBESA-N
MW446.47 g/mol
LogP2.28
Rot. Bonds7

About 4-[[cyclopropyl-[2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate

4-[[cyclopropyl-[2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53291795) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 4-[[cyclopropyl-[2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[[cyclopropyl-[2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate
PubChem CID53291795
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Name4-[[cyclopropyl-[2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate
SMILESC[n+]1noc([O-])c1CN(C1CC1)C1CC(=O)N(c2ccc(/N=N/c3ccccc3)cc2)C1=O
InChIInChI=1S/C23H22N6O4/c1-27-20(23(32)33-26-27)14-28(17-11-12-17)19-13-21(30)29(22(19)31)18-9-7-16(8-10-18)25-24-15-5-3-2-4-6-15/h2-10,17,19H,11-14H2,1H3/b25-24+
InChIKeyKCVSSEQCXSRWLM-OCOZRVBESA-N
XLogP2.28
TPSA118.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[[cyclopropyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53291691
4-[[cyclopropyl-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53291793
4-[[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53291613
4-[[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53291837
(3S)-3-(diethylamino)-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione
CID 7303465
(3S)-3-[benzyl(cyclopropyl)amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 51514997
3-[methyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione
CID 53291714
3-[cyclopropyl-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]amino]-1-phenylpyrrolidine-2,5-dione
CID 53291810
ethyl 4-[3-[cyclopropyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 53291762
[(3R)-2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]-diethylazanium
CID 7303462
4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53295764
4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53295394

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl-[2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[[cyclopropyl-[2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate (CID 53291795) is 4-[[cyclopropyl-[2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[[cyclopropyl-[2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[[cyclopropyl-[2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate is C[n+]1noc([O-])c1CN(C1CC1)C1CC(=O)N(c2ccc(/N=N/c3ccccc3)cc2)C1=O.
What is the InChIKey of 4-[[cyclopropyl-[2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate?
The InChIKey is KCVSSEQCXSRWLM-OCOZRVBESA-N. The full InChI is InChI=1S/C23H22N6O4/c1-27-20(23(32)33-26-27)14-28(17-11-12-17)19-13-21(30)29(22(19)31)18-9-7-16(8-10-18)25-24-15-5-3-2-4-6-15/h2-10,17,19H,11-14H2,1H3/b25-24+.
What are the key properties of 4-[[cyclopropyl-[2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate?
4-[[cyclopropyl-[2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 446.47 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl-[2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53291795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).