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

C9H11BrN2O3 — CID 83913835

IUPAC3-bromo-7-hydroxy-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid
SMILESCn1nc(Br)c2c1C(O)(C(=O)O)CCC2
InChIInChI=1S/C9H11BrN2O3/c1-12-6-5(7(10)11-12)3-2-4-9(6,15)8(13)14/h15H,2-4H2,1H3,(H,13,14)
InChIKeyYLXCBIQPRVDQGB-UHFFFAOYSA-N
MW275.10 g/mol
LogP0.79
Rot. Bonds1

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

3-bromo-7-hydroxy-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid (PubChem CID 83913835) has the molecular formula C9H11BrN2O3 and a molecular weight of 275.10 g/mol. Its IUPAC name is 3-bromo-7-hydroxy-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid.

Molecular Properties

Compound Name3-bromo-7-hydroxy-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid
PubChem CID83913835
Molecular FormulaC9H11BrN2O3
Molecular Weight275.10 g/mol
Exact Mass274.00
IUPAC Name3-bromo-7-hydroxy-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid
SMILESCn1nc(Br)c2c1C(O)(C(=O)O)CCC2
InChIInChI=1S/C9H11BrN2O3/c1-12-6-5(7(10)11-12)3-2-4-9(6,15)8(13)14/h15H,2-4H2,1H3,(H,13,14)
InChIKeyYLXCBIQPRVDQGB-UHFFFAOYSA-N
XLogP0.79
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-hydroxy-2-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid
CID 82399795
7-hydroxy-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid
CID 83907959
3-Bromo-2-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid
CID 83913283
3-Bromo-1-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid
CID 83913284
3-Bromo-7-hydroxy-1,4,5,6-tetrahydroindazole-7-carboxylic acid
CID 83913358
3-bromo-7-hydroxy-2-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid
CID 83913834
3-bromo-4-hydroxy-2-methyl-6,7-dihydro-5H-indazole-4-carboxylic acid
CID 83913836
3-bromo-4-hydroxy-1-methyl-6,7-dihydro-5H-indazole-4-carboxylic acid
CID 83913837

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-hydroxy-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid?
The IUPAC name of 3-bromo-7-hydroxy-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid (CID 83913835) is 3-bromo-7-hydroxy-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid.
What is the SMILES notation for 3-bromo-7-hydroxy-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid?
The canonical SMILES for 3-bromo-7-hydroxy-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid is Cn1nc(Br)c2c1C(O)(C(=O)O)CCC2.
What is the InChIKey of 3-bromo-7-hydroxy-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid?
The InChIKey is YLXCBIQPRVDQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O3/c1-12-6-5(7(10)11-12)3-2-4-9(6,15)8(13)14/h15H,2-4H2,1H3,(H,13,14).
What are the key properties of 3-bromo-7-hydroxy-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid?
3-bromo-7-hydroxy-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid has a molecular weight of 275.10 g/mol, XLogP of 0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-hydroxy-1-methyl-5,6-dihydro-4H-indazole-7-carboxylic acid is sourced from PubChem (CID 83913835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).