7-amino-3-bromo-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid

C9H12BrN3O2 — CID 83913797

IUPAC7-amino-3-bromo-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid
SMILESCn1nc(Br)c2c1C(N)(C(=O)O)CCC2
InChIInChI=1S/C9H12BrN3O2/c1-13-6-5(7(10)12-13)3-2-4-9(6,11)8(14)15/h2-4,11H2,1H3,(H,14,15)
InChIKeyZCGGIGRGXAKNGT-UHFFFAOYSA-N
MW274.12 g/mol
LogP0.76
Rot. Bonds1

About 7-amino-3-bromo-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid

7-amino-3-bromo-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid (PubChem CID 83913797) has the molecular formula C9H12BrN3O2 and a molecular weight of 274.12 g/mol. Its IUPAC name is 7-amino-3-bromo-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid.

Molecular Properties

Compound Name7-amino-3-bromo-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid
PubChem CID83913797
Molecular FormulaC9H12BrN3O2
Molecular Weight274.12 g/mol
Exact Mass273.01
IUPAC Name7-amino-3-bromo-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid
SMILESCn1nc(Br)c2c1C(N)(C(=O)O)CCC2
InChIInChI=1S/C9H12BrN3O2/c1-13-6-5(7(10)12-13)3-2-4-9(6,11)8(14)15/h2-4,11H2,1H3,(H,14,15)
InChIKeyZCGGIGRGXAKNGT-UHFFFAOYSA-N
XLogP0.76
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-amino-3-bromo-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid?
The IUPAC name of 7-amino-3-bromo-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid (CID 83913797) is 7-amino-3-bromo-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid.
What is the SMILES notation for 7-amino-3-bromo-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid?
The canonical SMILES for 7-amino-3-bromo-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid is Cn1nc(Br)c2c1C(N)(C(=O)O)CCC2.
What is the InChIKey of 7-amino-3-bromo-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid?
The InChIKey is ZCGGIGRGXAKNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2/c1-13-6-5(7(10)12-13)3-2-4-9(6,11)8(14)15/h2-4,11H2,1H3,(H,14,15).
What are the key properties of 7-amino-3-bromo-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid?
7-amino-3-bromo-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid has a molecular weight of 274.12 g/mol, XLogP of 0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-bromo-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid is sourced from PubChem (CID 83913797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).