5-bromo-1-tert-butyl-3-methylindazole;5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[5,4-b]pyridin-1-ium-1-carboxylic acid

C24H28Br2N5O4+ — CID 90096358

IUPAC5-bromo-1-tert-butyl-3-methylindazole;5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[5,4-b]pyridin-1-ium-1-carboxylic acid
SMILESCC(C)(C)OC(=O)[N+]1(C(=O)O)N=Cc2cc(Br)cnc21.Cc1nn(C(C)(C)C)c2ccc(Br)cc12
InChIInChI=1S/C12H12BrN3O4.C12H15BrN2/c1-12(2,3)20-11(19)16(10(17)18)9-7(5-15-16)4-8(13)6-14-9;1-8-10-7-9(13)5-6-11(10)15(14-8)12(2,3)4/h4-6H,1-3H3;5-7H,1-4H3/p+1
InChIKeyPOMIXKNAUFXWAL-UHFFFAOYSA-O
MW610.33 g/mol
LogP6.97
Rot. Bonds

About 5-bromo-1-tert-butyl-3-methylindazole;5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[5,4-b]pyridin-1-ium-1-carboxylic acid

5-bromo-1-tert-butyl-3-methylindazole;5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[5,4-b]pyridin-1-ium-1-carboxylic acid (PubChem CID 90096358) has the molecular formula C24H28Br2N5O4+ and a molecular weight of 610.33 g/mol. Its IUPAC name is 5-bromo-1-tert-butyl-3-methylindazole;5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[5,4-b]pyridin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-tert-butyl-3-methylindazole;5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[5,4-b]pyridin-1-ium-1-carboxylic acid
PubChem CID90096358
Molecular FormulaC24H28Br2N5O4+
Molecular Weight610.33 g/mol
Exact Mass608.05
IUPAC Name5-bromo-1-tert-butyl-3-methylindazole;5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[5,4-b]pyridin-1-ium-1-carboxylic acid
SMILESCC(C)(C)OC(=O)[N+]1(C(=O)O)N=Cc2cc(Br)cnc21.Cc1nn(C(C)(C)C)c2ccc(Br)cc12
InChIInChI=1S/C12H12BrN3O4.C12H15BrN2/c1-12(2,3)20-11(19)16(10(17)18)9-7(5-15-16)4-8(13)6-14-9;1-8-10-7-9(13)5-6-11(10)15(14-8)12(2,3)4/h4-6H,1-3H3;5-7H,1-4H3/p+1
InChIKeyPOMIXKNAUFXWAL-UHFFFAOYSA-O
XLogP6.97
TPSA106.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.33
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-tert-butyl-3-methylindazole;5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[5,4-b]pyridin-1-ium-1-carboxylic acid?
The IUPAC name of 5-bromo-1-tert-butyl-3-methylindazole;5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[5,4-b]pyridin-1-ium-1-carboxylic acid (CID 90096358) is 5-bromo-1-tert-butyl-3-methylindazole;5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[5,4-b]pyridin-1-ium-1-carboxylic acid.
What is the SMILES notation for 5-bromo-1-tert-butyl-3-methylindazole;5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[5,4-b]pyridin-1-ium-1-carboxylic acid?
The canonical SMILES for 5-bromo-1-tert-butyl-3-methylindazole;5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[5,4-b]pyridin-1-ium-1-carboxylic acid is CC(C)(C)OC(=O)[N+]1(C(=O)O)N=Cc2cc(Br)cnc21.Cc1nn(C(C)(C)C)c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-1-tert-butyl-3-methylindazole;5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[5,4-b]pyridin-1-ium-1-carboxylic acid?
The InChIKey is POMIXKNAUFXWAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12BrN3O4.C12H15BrN2/c1-12(2,3)20-11(19)16(10(17)18)9-7(5-15-16)4-8(13)6-14-9;1-8-10-7-9(13)5-6-11(10)15(14-8)12(2,3)4/h4-6H,1-3H3;5-7H,1-4H3/p+1.
What are the key properties of 5-bromo-1-tert-butyl-3-methylindazole;5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[5,4-b]pyridin-1-ium-1-carboxylic acid?
5-bromo-1-tert-butyl-3-methylindazole;5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[5,4-b]pyridin-1-ium-1-carboxylic acid has a molecular weight of 610.33 g/mol, XLogP of 6.97, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-tert-butyl-3-methylindazole;5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[5,4-b]pyridin-1-ium-1-carboxylic acid is sourced from PubChem (CID 90096358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).