(1,2-dimethylindol-3-yl)-(1,5-dimethyl-2-phenyl-1,3-dihydropyrazol-1-ium-3-yl)diazene acetate

C23H27N5O2 — CID 57356570

IUPAC(1,2-dimethylindol-3-yl)-(1,5-dimethyl-2-phenyl-1,3-dihydropyrazol-1-ium-3-yl)diazene acetate
SMILESCC(=O)[O-].CC1=CC(/N=N/c2c(C)n(C)c3ccccc23)N(c2ccccc2)[NH+]1C
InChIInChI=1S/C21H23N5.C2H4O2/c1-15-14-20(26(25(15)4)17-10-6-5-7-11-17)22-23-21-16(2)24(3)19-13-9-8-12-18(19)21;1-2(3)4/h5-14,20H,1-4H3;1H3,(H,3,4)/b23-22+;
InChIKeyRROUEJPHWJNURR-PGCQSHBKSA-N
MW405.50 g/mol
LogP2.51
Rot. Bonds3

About (1,2-dimethylindol-3-yl)-(1,5-dimethyl-2-phenyl-1,3-dihydropyrazol-1-ium-3-yl)diazene acetate

(1,2-dimethylindol-3-yl)-(1,5-dimethyl-2-phenyl-1,3-dihydropyrazol-1-ium-3-yl)diazene acetate (PubChem CID 57356570) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is (1,2-dimethylindol-3-yl)-(1,5-dimethyl-2-phenyl-1,3-dihydropyrazol-1-ium-3-yl)diazene acetate.

Molecular Properties

Compound Name(1,2-dimethylindol-3-yl)-(1,5-dimethyl-2-phenyl-1,3-dihydropyrazol-1-ium-3-yl)diazene acetate
PubChem CID57356570
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name(1,2-dimethylindol-3-yl)-(1,5-dimethyl-2-phenyl-1,3-dihydropyrazol-1-ium-3-yl)diazene acetate
SMILESCC(=O)[O-].CC1=CC(/N=N/c2c(C)n(C)c3ccccc23)N(c2ccccc2)[NH+]1C
InChIInChI=1S/C21H23N5.C2H4O2/c1-15-14-20(26(25(15)4)17-10-6-5-7-11-17)22-23-21-16(2)24(3)19-13-9-8-12-18(19)21;1-2(3)4/h5-14,20H,1-4H3;1H3,(H,3,4)/b23-22+;
InChIKeyRROUEJPHWJNURR-PGCQSHBKSA-N
XLogP2.51
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-2H-1,3-thiazol-2-yl)diazene
CID 87592312
(1,2-dimethylindol-3-yl)-(3-methyl-2H-1,3-thiazol-2-yl)diazene
CID 87790627
zinc;(1,2-dimethylindol-3-yl)-(2,3-dimethyl-1-phenyl-3H-pyrazol-5-yl)diazene;dichloride;hydrochloride
CID 170853821
ethane;3-hydroxy-1,2-dimethylquinolin-4-one
CID 91289410
(1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene
CID 68831616
2-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-phenylquinazolin-4-one
CID 3101801
(1,2-dimethylindol-3-yl)-(3-methyl-5-nitro-1,3-thiazol-3-ium-2-yl)diazene chloride
CID 69224655
2-[(2-hydroxy-1-methylindol-3-yl)diazenyl]benzoic acid
CID 3388118
2-(1,2-dimethylindol-3-yl)sulfonylacetic acid
CID 82487302
N-(2-hydroxy-1-methylindol-3-yl)imino-2,2-diphenylcyclopropane-1-carboxamide
CID 3821867
3-iodo-1,2-dimethylindole
CID 19093282
5-(1,2-dimethylindol-3-yl)-1H-pyrazole-4-carboxylic acid
CID 82299165

Frequently Asked Questions

What is the IUPAC name of (1,2-dimethylindol-3-yl)-(1,5-dimethyl-2-phenyl-1,3-dihydropyrazol-1-ium-3-yl)diazene acetate?
The IUPAC name of (1,2-dimethylindol-3-yl)-(1,5-dimethyl-2-phenyl-1,3-dihydropyrazol-1-ium-3-yl)diazene acetate (CID 57356570) is (1,2-dimethylindol-3-yl)-(1,5-dimethyl-2-phenyl-1,3-dihydropyrazol-1-ium-3-yl)diazene acetate.
What is the SMILES notation for (1,2-dimethylindol-3-yl)-(1,5-dimethyl-2-phenyl-1,3-dihydropyrazol-1-ium-3-yl)diazene acetate?
The canonical SMILES for (1,2-dimethylindol-3-yl)-(1,5-dimethyl-2-phenyl-1,3-dihydropyrazol-1-ium-3-yl)diazene acetate is CC(=O)[O-].CC1=CC(/N=N/c2c(C)n(C)c3ccccc23)N(c2ccccc2)[NH+]1C.
What is the InChIKey of (1,2-dimethylindol-3-yl)-(1,5-dimethyl-2-phenyl-1,3-dihydropyrazol-1-ium-3-yl)diazene acetate?
The InChIKey is RROUEJPHWJNURR-PGCQSHBKSA-N. The full InChI is InChI=1S/C21H23N5.C2H4O2/c1-15-14-20(26(25(15)4)17-10-6-5-7-11-17)22-23-21-16(2)24(3)19-13-9-8-12-18(19)21;1-2(3)4/h5-14,20H,1-4H3;1H3,(H,3,4)/b23-22+;.
What are the key properties of (1,2-dimethylindol-3-yl)-(1,5-dimethyl-2-phenyl-1,3-dihydropyrazol-1-ium-3-yl)diazene acetate?
(1,2-dimethylindol-3-yl)-(1,5-dimethyl-2-phenyl-1,3-dihydropyrazol-1-ium-3-yl)diazene acetate has a molecular weight of 405.50 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dimethylindol-3-yl)-(1,5-dimethyl-2-phenyl-1,3-dihydropyrazol-1-ium-3-yl)diazene acetate is sourced from PubChem (CID 57356570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).