6-bromo-3-tert-butylindazole-1-carboxylic acid;5-bromoindazole-1-carboxylic acid

C20H18Br2N4O4 — CID 118437903

IUPAC6-bromo-3-tert-butylindazole-1-carboxylic acid;5-bromoindazole-1-carboxylic acid
SMILESCC(C)(C)c1nn(C(=O)O)c2cc(Br)ccc12.O=C(O)n1ncc2cc(Br)ccc21
InChIInChI=1S/C12H13BrN2O2.C8H5BrN2O2/c1-12(2,3)10-8-5-4-7(13)6-9(8)15(14-10)11(16)17;9-6-1-2-7-5(3-6)4-10-11(7)8(12)13/h4-6H,1-3H3,(H,16,17);1-4H,(H,12,13)
InChIKeyUVZWGZUAUKGSNX-UHFFFAOYSA-N
MW538.20 g/mol
LogP5.95
Rot. Bonds

About 6-bromo-3-tert-butylindazole-1-carboxylic acid;5-bromoindazole-1-carboxylic acid

6-bromo-3-tert-butylindazole-1-carboxylic acid;5-bromoindazole-1-carboxylic acid (PubChem CID 118437903) has the molecular formula C20H18Br2N4O4 and a molecular weight of 538.20 g/mol. Its IUPAC name is 6-bromo-3-tert-butylindazole-1-carboxylic acid;5-bromoindazole-1-carboxylic acid.

Molecular Properties

Compound Name6-bromo-3-tert-butylindazole-1-carboxylic acid;5-bromoindazole-1-carboxylic acid
PubChem CID118437903
Molecular FormulaC20H18Br2N4O4
Molecular Weight538.20 g/mol
Exact Mass535.97
IUPAC Name6-bromo-3-tert-butylindazole-1-carboxylic acid;5-bromoindazole-1-carboxylic acid
SMILESCC(C)(C)c1nn(C(=O)O)c2cc(Br)ccc12.O=C(O)n1ncc2cc(Br)ccc21
InChIInChI=1S/C12H13BrN2O2.C8H5BrN2O2/c1-12(2,3)10-8-5-4-7(13)6-9(8)15(14-10)11(16)17;9-6-1-2-7-5(3-6)4-10-11(7)8(12)13/h4-6H,1-3H3,(H,16,17);1-4H,(H,12,13)
InChIKeyUVZWGZUAUKGSNX-UHFFFAOYSA-N
XLogP5.95
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.20
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-tert-butylindazole-1-carboxylic acid;5-bromoindazole-1-carboxylic acid?
The IUPAC name of 6-bromo-3-tert-butylindazole-1-carboxylic acid;5-bromoindazole-1-carboxylic acid (CID 118437903) is 6-bromo-3-tert-butylindazole-1-carboxylic acid;5-bromoindazole-1-carboxylic acid.
What is the SMILES notation for 6-bromo-3-tert-butylindazole-1-carboxylic acid;5-bromoindazole-1-carboxylic acid?
The canonical SMILES for 6-bromo-3-tert-butylindazole-1-carboxylic acid;5-bromoindazole-1-carboxylic acid is CC(C)(C)c1nn(C(=O)O)c2cc(Br)ccc12.O=C(O)n1ncc2cc(Br)ccc21.
What is the InChIKey of 6-bromo-3-tert-butylindazole-1-carboxylic acid;5-bromoindazole-1-carboxylic acid?
The InChIKey is UVZWGZUAUKGSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2.C8H5BrN2O2/c1-12(2,3)10-8-5-4-7(13)6-9(8)15(14-10)11(16)17;9-6-1-2-7-5(3-6)4-10-11(7)8(12)13/h4-6H,1-3H3,(H,16,17);1-4H,(H,12,13).
What are the key properties of 6-bromo-3-tert-butylindazole-1-carboxylic acid;5-bromoindazole-1-carboxylic acid?
6-bromo-3-tert-butylindazole-1-carboxylic acid;5-bromoindazole-1-carboxylic acid has a molecular weight of 538.20 g/mol, XLogP of 5.95, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-tert-butylindazole-1-carboxylic acid;5-bromoindazole-1-carboxylic acid is sourced from PubChem (CID 118437903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).