1-(3-azidopyrazin-2-yl)indazole-4-carboxylate

C12H6N7O2- — CID 126484558

IUPAC1-(3-azidopyrazin-2-yl)indazole-4-carboxylate
SMILES[N-]=[N+]=Nc1nccnc1-n1ncc2c(C(=O)[O-])cccc21
InChIInChI=1S/C12H7N7O2/c13-18-17-10-11(15-5-4-14-10)19-9-3-1-2-7(12(20)21)8(9)6-16-19/h1-6H,(H,20,21)/p-1
InChIKeyHXNWGZQRKZGIIW-UHFFFAOYSA-M
MW280.23 g/mol
LogP1.12
Rot. Bonds3

About 1-(3-azidopyrazin-2-yl)indazole-4-carboxylate

1-(3-azidopyrazin-2-yl)indazole-4-carboxylate (PubChem CID 126484558) has the molecular formula C12H6N7O2- and a molecular weight of 280.23 g/mol. Its IUPAC name is 1-(3-azidopyrazin-2-yl)indazole-4-carboxylate.

Molecular Properties

Compound Name1-(3-azidopyrazin-2-yl)indazole-4-carboxylate
PubChem CID126484558
Molecular FormulaC12H6N7O2-
Molecular Weight280.23 g/mol
Exact Mass280.06
IUPAC Name1-(3-azidopyrazin-2-yl)indazole-4-carboxylate
SMILES[N-]=[N+]=Nc1nccnc1-n1ncc2c(C(=O)[O-])cccc21
InChIInChI=1S/C12H7N7O2/c13-18-17-10-11(15-5-4-14-10)19-9-3-1-2-7(12(20)21)8(9)6-16-19/h1-6H,(H,20,21)/p-1
InChIKeyHXNWGZQRKZGIIW-UHFFFAOYSA-M
XLogP1.12
TPSA132.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-azidopyrazin-2-yl)indazole-4-carboxylate?
The IUPAC name of 1-(3-azidopyrazin-2-yl)indazole-4-carboxylate (CID 126484558) is 1-(3-azidopyrazin-2-yl)indazole-4-carboxylate.
What is the SMILES notation for 1-(3-azidopyrazin-2-yl)indazole-4-carboxylate?
The canonical SMILES for 1-(3-azidopyrazin-2-yl)indazole-4-carboxylate is [N-]=[N+]=Nc1nccnc1-n1ncc2c(C(=O)[O-])cccc21.
What is the InChIKey of 1-(3-azidopyrazin-2-yl)indazole-4-carboxylate?
The InChIKey is HXNWGZQRKZGIIW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H7N7O2/c13-18-17-10-11(15-5-4-14-10)19-9-3-1-2-7(12(20)21)8(9)6-16-19/h1-6H,(H,20,21)/p-1.
What are the key properties of 1-(3-azidopyrazin-2-yl)indazole-4-carboxylate?
1-(3-azidopyrazin-2-yl)indazole-4-carboxylate has a molecular weight of 280.23 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidopyrazin-2-yl)indazole-4-carboxylate is sourced from PubChem (CID 126484558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).