1-(6-bromo-2-pyridinyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid

C15H13BrN4O4 — CID 138753483

IUPAC1-(6-bromo-2-pyridinyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid
SMILESCc1nn(-c2cccc(Br)n2)c2c1C(C(=O)O)CC=C(C(=O)O)N2
InChIInChI=1S/C15H13BrN4O4/c1-7-12-8(14(21)22)5-6-9(15(23)24)17-13(12)20(19-7)11-4-2-3-10(16)18-11/h2-4,6,8,17H,5H2,1H3,(H,21,22)(H,23,24)
InChIKeyMLVNTGUBNJFJMA-UHFFFAOYSA-N
MW393.20 g/mol
LogP2.29
Rot. Bonds3

About 1-(6-bromo-2-pyridinyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid

1-(6-bromo-2-pyridinyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid (PubChem CID 138753483) has the molecular formula C15H13BrN4O4 and a molecular weight of 393.20 g/mol. Its IUPAC name is 1-(6-bromo-2-pyridinyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid.

Molecular Properties

Compound Name1-(6-bromo-2-pyridinyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid
PubChem CID138753483
Molecular FormulaC15H13BrN4O4
Molecular Weight393.20 g/mol
Exact Mass392.01
IUPAC Name1-(6-bromo-2-pyridinyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid
SMILESCc1nn(-c2cccc(Br)n2)c2c1C(C(=O)O)CC=C(C(=O)O)N2
InChIInChI=1S/C15H13BrN4O4/c1-7-12-8(14(21)22)5-6-9(15(23)24)17-13(12)20(19-7)11-4-2-3-10(16)18-11/h2-4,6,8,17H,5H2,1H3,(H,21,22)(H,23,24)
InChIKeyMLVNTGUBNJFJMA-UHFFFAOYSA-N
XLogP2.29
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.20
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-pyridinyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid?
The IUPAC name of 1-(6-bromo-2-pyridinyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid (CID 138753483) is 1-(6-bromo-2-pyridinyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid.
What is the SMILES notation for 1-(6-bromo-2-pyridinyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid?
The canonical SMILES for 1-(6-bromo-2-pyridinyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid is Cc1nn(-c2cccc(Br)n2)c2c1C(C(=O)O)CC=C(C(=O)O)N2.
What is the InChIKey of 1-(6-bromo-2-pyridinyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid?
The InChIKey is MLVNTGUBNJFJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O4/c1-7-12-8(14(21)22)5-6-9(15(23)24)17-13(12)20(19-7)11-4-2-3-10(16)18-11/h2-4,6,8,17H,5H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 1-(6-bromo-2-pyridinyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid?
1-(6-bromo-2-pyridinyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid has a molecular weight of 393.20 g/mol, XLogP of 2.29, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-pyridinyl)-3-methyl-5,8-dihydro-4H-pyrazolo[5,4-b]azepine-4,7-dicarboxylic acid is sourced from PubChem (CID 138753483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).