4-[3-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C22H20N6O3 — CID 146585545

IUPAC4-[3-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCc1cc(-c2nc3ccc(C4=CCN(C(=O)O)CC4)cc3[n+]([O-])n2)cc2cn(C)nc12
InChIInChI=1S/C22H20N6O3/c1-13-9-16(10-17-12-26(2)24-20(13)17)21-23-18-4-3-15(11-19(18)28(31)25-21)14-5-7-27(8-6-14)22(29)30/h3-5,9-12H,6-8H2,1-2H3,(H,29,30)
InChIKeyVDRSVSZIXOAGGV-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.89
Rot. Bonds2

About 4-[3-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[3-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 146585545) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is 4-[3-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID146585545
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name4-[3-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCc1cc(-c2nc3ccc(C4=CCN(C(=O)O)CC4)cc3[n+]([O-])n2)cc2cn(C)nc12
InChIInChI=1S/C22H20N6O3/c1-13-9-16(10-17-12-26(2)24-20(13)17)21-23-18-4-3-15(11-19(18)28(31)25-21)14-5-7-27(8-6-14)22(29)30/h3-5,9-12H,6-8H2,1-2H3,(H,29,30)
InChIKeyVDRSVSZIXOAGGV-UHFFFAOYSA-N
XLogP2.89
TPSA111.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid with MolForge

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Related Compounds

4-[3-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 146585424
tert-butyl 4-[6-(2,7-dimethylindazol-5-yl)quinolin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 137357476
4-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 118628523
4-[3-(2,7-dimethylindazol-5-yl)-1,2,4-benzotriazin-7-yl]piperidine-1-carboxylic acid
CID 146585485
tert-butyl 4-[6-(2,7-dimethylindazol-5-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 153383108
4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 23149835
tert-butyl 4-[3-amino-4-[(Z)-2-amino-2-(2-methylindazol-5-yl)ethenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142492313
4-[5-methyl-7-(1,4,5-trimethyl-6-oxo-3-pyridinyl)-9H-carbazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175295904
[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 86948059
4-[4-(1-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 151937084
ethane;2,5,7-trimethylindazole
CID 156845071
6-(2,7-dimethylindazol-5-yl)-2-methyl-1,3-benzothiazole;ethane;2,2,4,6,6-pentamethylpiperidine
CID 153383264

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[3-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 146585545) is 4-[3-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[3-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is Cc1cc(-c2nc3ccc(C4=CCN(C(=O)O)CC4)cc3[n+]([O-])n2)cc2cn(C)nc12.
What is the InChIKey of 4-[3-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is VDRSVSZIXOAGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-13-9-16(10-17-12-26(2)24-20(13)17)21-23-18-4-3-15(11-19(18)28(31)25-21)14-5-7-27(8-6-14)22(29)30/h3-5,9-12H,6-8H2,1-2H3,(H,29,30).
What are the key properties of 4-[3-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[3-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 416.44 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 146585545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).