1-[3-(iminoazaniumylideneamino)pyrazin-2-yl]indazole-5-sulfonate

C11H7N7O3S — CID 126484530

IUPAC1-[3-(iminoazaniumylideneamino)pyrazin-2-yl]indazole-5-sulfonate
SMILESN=[N+]=Nc1nccnc1-n1ncc2cc(S(=O)(=O)[O-])ccc21
InChIInChI=1S/C11H7N7O3S/c12-17-16-10-11(14-4-3-13-10)18-9-2-1-8(22(19,20)21)5-7(9)6-15-18/h1-6,12H
InChIKeyROQMNSHGZBGDBA-UHFFFAOYSA-N
MW317.29 g/mol
LogP0.90
Rot. Bonds3

About 1-[3-(iminoazaniumylideneamino)pyrazin-2-yl]indazole-5-sulfonate

1-[3-(iminoazaniumylideneamino)pyrazin-2-yl]indazole-5-sulfonate (PubChem CID 126484530) has the molecular formula C11H7N7O3S and a molecular weight of 317.29 g/mol. Its IUPAC name is 1-[3-(iminoazaniumylideneamino)pyrazin-2-yl]indazole-5-sulfonate.

Molecular Properties

Compound Name1-[3-(iminoazaniumylideneamino)pyrazin-2-yl]indazole-5-sulfonate
PubChem CID126484530
Molecular FormulaC11H7N7O3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Name1-[3-(iminoazaniumylideneamino)pyrazin-2-yl]indazole-5-sulfonate
SMILESN=[N+]=Nc1nccnc1-n1ncc2cc(S(=O)(=O)[O-])ccc21
InChIInChI=1S/C11H7N7O3S/c12-17-16-10-11(14-4-3-13-10)18-9-2-1-8(22(19,20)21)5-7(9)6-15-18/h1-6,12H
InChIKeyROQMNSHGZBGDBA-UHFFFAOYSA-N
XLogP0.90
TPSA151.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[3-(6-carboxyindazol-1-yl)pyrazin-2-yl]imino-iminoazanium
CID 126484537
1-(thiadiazol-5-yl)indazole-5-sulfonamide
CID 144616641
1-(3-azidopyrazin-2-yl)indazole-4-carboxylate
CID 126484558
1,3,6-triaza-9-azonia-8-azanidatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11(16),12,14-heptaene-13-sulfonate
CID 140885579
disodium;2-(4-sulfonato-2-pyridinyl)pyridine-4-sulfonate
CID 102303029
3-(6-aminoindazol-1-yl)pyrazine-2-carboxamide
CID 62685333
5-methoxy-1-(2-methylsulfonylpyrimidin-4-yl)indazole
CID 121280166
methyl 1-(3-aminopyrazin-2-yl)indazole-6-carboxylate
CID 135217214
5-bromo-1-(4-methylphenyl)sulfonylindazole
CID 58137189
5-fluoro-1-(4-methylphenyl)sulfonylindazole
CID 132915435
N-(4-chlorophenyl)-4-(5-nitroindazol-1-yl)pyrimidin-2-amine
CID 127050339
4-[[5-methyl-4-[(1-methylindazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67047282

Frequently Asked Questions

What is the IUPAC name of 1-[3-(iminoazaniumylideneamino)pyrazin-2-yl]indazole-5-sulfonate?
The IUPAC name of 1-[3-(iminoazaniumylideneamino)pyrazin-2-yl]indazole-5-sulfonate (CID 126484530) is 1-[3-(iminoazaniumylideneamino)pyrazin-2-yl]indazole-5-sulfonate.
What is the SMILES notation for 1-[3-(iminoazaniumylideneamino)pyrazin-2-yl]indazole-5-sulfonate?
The canonical SMILES for 1-[3-(iminoazaniumylideneamino)pyrazin-2-yl]indazole-5-sulfonate is N=[N+]=Nc1nccnc1-n1ncc2cc(S(=O)(=O)[O-])ccc21.
What is the InChIKey of 1-[3-(iminoazaniumylideneamino)pyrazin-2-yl]indazole-5-sulfonate?
The InChIKey is ROQMNSHGZBGDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N7O3S/c12-17-16-10-11(14-4-3-13-10)18-9-2-1-8(22(19,20)21)5-7(9)6-15-18/h1-6,12H.
What are the key properties of 1-[3-(iminoazaniumylideneamino)pyrazin-2-yl]indazole-5-sulfonate?
1-[3-(iminoazaniumylideneamino)pyrazin-2-yl]indazole-5-sulfonate has a molecular weight of 317.29 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(iminoazaniumylideneamino)pyrazin-2-yl]indazole-5-sulfonate is sourced from PubChem (CID 126484530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).