5-bromo-7-methyl-1H-indazole;tert-butyl 5-bromo-7-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine

C44H65Br2N7O7 — CID 162157246

About 5-bromo-7-methyl-1H-indazole;tert-butyl 5-bromo-7-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine

5-bromo-7-methyl-1H-indazole;tert-butyl 5-bromo-7-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine (PubChem CID 162157246) has the molecular formula C44H65Br2N7O7 and a molecular weight of 963.85 g/mol. Its IUPAC name is 5-bromo-7-methyl-1H-indazole;tert-butyl 5-bromo-7-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine.

Molecular Properties

• Compound Name: 5-bromo-7-methyl-1H-indazole;tert-butyl 5-bromo-7-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine
• PubChem CID: 162157246
• Molecular Formula: C44H65Br2N7O7
• Molecular Weight: 963.85 g/mol
• Exact Mass: 961.33
• IUPAC Name: 5-bromo-7-methyl-1H-indazole;tert-butyl 5-bromo-7-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine
• SMILES: CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCN(CC)CC.CN(C)c1ccncc1.Cc1cc(Br)cc2cn[nH]c12.Cc1cc(Br)cc2cnn(C(=O)OC(C)(C)C)c12
• InChI: InChI=1S/C13H15BrN2O2.C10H18O5.C8H7BrN2.C7H10N2.C6H15N/c1-8-5-10(14)6-9-7-15-16(11(8)9)12(17)18-13(2,3)4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5-2-7(9)3-6-4-10-11-8(5)6;1-9(2)7-3-5-8-6-4-7;1-4-7(5-2)6-3/h5-7H,1-4H3;1-6H3;2-4H,1H3,(H,10,11);3-6H,1-2H3;4-6H2,1-3H3
• InChIKey: ZLZLHVVFJIIYLC-UHFFFAOYSA-N
• XLogP: 11.89
• TPSA: 154.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.85
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-methyl-1H-indazole;tert-butyl 5-bromo-7-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine?

The IUPAC name of 5-bromo-7-methyl-1H-indazole;tert-butyl 5-bromo-7-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine (CID 162157246) is 5-bromo-7-methyl-1H-indazole;tert-butyl 5-bromo-7-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine.

What is the SMILES notation for 5-bromo-7-methyl-1H-indazole;tert-butyl 5-bromo-7-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine?

The canonical SMILES for 5-bromo-7-methyl-1H-indazole;tert-butyl 5-bromo-7-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine is CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCN(CC)CC.CN(C)c1ccncc1.Cc1cc(Br)cc2cn[nH]c12.Cc1cc(Br)cc2cnn(C(=O)OC(C)(C)C)c12.

What is the InChIKey of 5-bromo-7-methyl-1H-indazole;tert-butyl 5-bromo-7-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine?

The InChIKey is ZLZLHVVFJIIYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2.C10H18O5.C8H7BrN2.C7H10N2.C6H15N/c1-8-5-10(14)6-9-7-15-16(11(8)9)12(17)18-13(2,3)4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5-2-7(9)3-6-4-10-11-8(5)6;1-9(2)7-3-5-8-6-4-7;1-4-7(5-2)6-3/h5-7H,1-4H3;1-6H3;2-4H,1H3,(H,10,11);3-6H,1-2H3;4-6H2,1-3H3.

What are the key properties of 5-bromo-7-methyl-1H-indazole;tert-butyl 5-bromo-7-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine?

5-bromo-7-methyl-1H-indazole;tert-butyl 5-bromo-7-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine has a molecular weight of 963.85 g/mol, XLogP of 11.89, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-7-methyl-1H-indazole;tert-butyl 5-bromo-7-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine is sourced from PubChem (CID 162157246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).