[3-(6-carboxyindazol-1-yl)pyrazin-2-yl]imino-iminoazanium

C12H8N7O2+ — CID 126484537

IUPAC[3-(6-carboxyindazol-1-yl)pyrazin-2-yl]imino-iminoazanium
SMILESN=[N+]=Nc1nccnc1-n1ncc2ccc(C(=O)O)cc21
InChIInChI=1S/C12H7N7O2/c13-18-17-10-11(15-4-3-14-10)19-9-5-7(12(20)21)1-2-8(9)6-16-19/h1-6,13H/p+1
InChIKeyWEDRCECVALYJSS-UHFFFAOYSA-O
MW282.24 g/mol
LogP1.70
Rot. Bonds3

About [3-(6-carboxyindazol-1-yl)pyrazin-2-yl]imino-iminoazanium

[3-(6-carboxyindazol-1-yl)pyrazin-2-yl]imino-iminoazanium (PubChem CID 126484537) has the molecular formula C12H8N7O2+ and a molecular weight of 282.24 g/mol. Its IUPAC name is [3-(6-carboxyindazol-1-yl)pyrazin-2-yl]imino-iminoazanium.

Molecular Properties

Compound Name[3-(6-carboxyindazol-1-yl)pyrazin-2-yl]imino-iminoazanium
PubChem CID126484537
Molecular FormulaC12H8N7O2+
Molecular Weight282.24 g/mol
Exact Mass282.07
IUPAC Name[3-(6-carboxyindazol-1-yl)pyrazin-2-yl]imino-iminoazanium
SMILESN=[N+]=Nc1nccnc1-n1ncc2ccc(C(=O)O)cc21
InChIInChI=1S/C12H7N7O2/c13-18-17-10-11(15-4-3-14-10)19-9-5-7(12(20)21)1-2-8(9)6-16-19/h1-6,13H/p+1
InChIKeyWEDRCECVALYJSS-UHFFFAOYSA-O
XLogP1.70
TPSA131.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

3-(5-Methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylamino)-benzoic acid
CID 743045
6-phenyl-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 7064016
2-{[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647265
6-(4-Benzoylphenyl)-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196213
4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid
CID 132471857
US10040779, Example 1
CID 76282043
3-(1-p-Tolyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-benzoic acid
CID 721046
4-[(E)-[[1-(1H-benzimidazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 10092260
4-(1-benzyl-1H-indazol-5-ylamino)-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 16730263
2-[1-[6-(6-Cyanoindazol-1-yl)pyrazin-2-yl]pyrrol-3-yl]acetic acid
CID 25057413
2-[1-(6-Indazol-1-ylpyrazin-2-yl)pyrrol-3-yl]acetic acid
CID 70686258
2-(5-phenyl-1H-pyrazol-1-yl)isonicotinic acid
CID 86725498

Frequently Asked Questions

What is the IUPAC name of [3-(6-carboxyindazol-1-yl)pyrazin-2-yl]imino-iminoazanium?
The IUPAC name of [3-(6-carboxyindazol-1-yl)pyrazin-2-yl]imino-iminoazanium (CID 126484537) is [3-(6-carboxyindazol-1-yl)pyrazin-2-yl]imino-iminoazanium.
What is the SMILES notation for [3-(6-carboxyindazol-1-yl)pyrazin-2-yl]imino-iminoazanium?
The canonical SMILES for [3-(6-carboxyindazol-1-yl)pyrazin-2-yl]imino-iminoazanium is N=[N+]=Nc1nccnc1-n1ncc2ccc(C(=O)O)cc21.
What is the InChIKey of [3-(6-carboxyindazol-1-yl)pyrazin-2-yl]imino-iminoazanium?
The InChIKey is WEDRCECVALYJSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H7N7O2/c13-18-17-10-11(15-4-3-14-10)19-9-5-7(12(20)21)1-2-8(9)6-16-19/h1-6,13H/p+1.
What are the key properties of [3-(6-carboxyindazol-1-yl)pyrazin-2-yl]imino-iminoazanium?
[3-(6-carboxyindazol-1-yl)pyrazin-2-yl]imino-iminoazanium has a molecular weight of 282.24 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-carboxyindazol-1-yl)pyrazin-2-yl]imino-iminoazanium is sourced from PubChem (CID 126484537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).