sodium;3-bromo-1,5-dimethylpyrazole;[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]methanone;ethyl 7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylate;hydroxide

C36H43BrN14NaO4- — CID 159857645

About sodium;3-bromo-1,5-dimethylpyrazole;[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]methanone;ethyl 7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylate;hydroxide

sodium;3-bromo-1,5-dimethylpyrazole;[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]methanone;ethyl 7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylate;hydroxide (PubChem CID 159857645) has the molecular formula C36H43BrN14NaO4- and a molecular weight of 838.73 g/mol. Its IUPAC name is sodium;3-bromo-1,5-dimethylpyrazole;[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]methanone;ethyl 7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylate;hydroxide.

Molecular Properties

• Compound Name: sodium;3-bromo-1,5-dimethylpyrazole;[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]methanone;ethyl 7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylate;hydroxide
• PubChem CID: 159857645
• Molecular Formula: C36H43BrN14NaO4-
• Molecular Weight: 838.73 g/mol
• Exact Mass: 837.27
• IUPAC Name: sodium;3-bromo-1,5-dimethylpyrazole;[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]methanone;ethyl 7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylate;hydroxide
• SMILES: CCOC(=O)c1cc2c3c(ncn3C)c(N)nc2n1CC.CCn1c([C-]=O)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21.Cc1cc(Br)nn1C.[Na+].[OH-]
• InChI: InChI=1S/C17H18N7O.C14H17N5O2.C5H7BrN2.Na.H2O/c1-5-24-11(8-25)7-12-15-14(18-9-22(15)3)16(20-17(12)24)19-13-6-10(2)23(4)21-13;1-4-19-9(14(20)21-5-2)6-8-11-10(16-7-18(11)3)12(15)17-13(8)19;1-4-3-5(6)7-8(4)2;;/h6-7,9H,5H2,1-4H3,(H,19,20,21);6-7H,4-5H2,1-3H3,(H2,15,17);3H,1-2H3;;1H2/q-1;;;+1;/p-1
• InChIKey: IDKOPRQNUCVIGE-UHFFFAOYSA-M
• XLogP: 2.21
• TPSA: 218.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.73
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;3-bromo-1,5-dimethylpyrazole;[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]methanone;ethyl 7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylate;hydroxide?

The IUPAC name of sodium;3-bromo-1,5-dimethylpyrazole;[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]methanone;ethyl 7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylate;hydroxide (CID 159857645) is sodium;3-bromo-1,5-dimethylpyrazole;[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]methanone;ethyl 7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylate;hydroxide.

What is the SMILES notation for sodium;3-bromo-1,5-dimethylpyrazole;[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]methanone;ethyl 7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylate;hydroxide?

The canonical SMILES for sodium;3-bromo-1,5-dimethylpyrazole;[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]methanone;ethyl 7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylate;hydroxide is CCOC(=O)c1cc2c3c(ncn3C)c(N)nc2n1CC.CCn1c([C-]=O)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21.Cc1cc(Br)nn1C.[Na+].[OH-].

What is the InChIKey of sodium;3-bromo-1,5-dimethylpyrazole;[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]methanone;ethyl 7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylate;hydroxide?

The InChIKey is IDKOPRQNUCVIGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18N7O.C14H17N5O2.C5H7BrN2.Na.H2O/c1-5-24-11(8-25)7-12-15-14(18-9-22(15)3)16(20-17(12)24)19-13-6-10(2)23(4)21-13;1-4-19-9(14(20)21-5-2)6-8-11-10(16-7-18(11)3)12(15)17-13(8)19;1-4-3-5(6)7-8(4)2;;/h6-7,9H,5H2,1-4H3,(H,19,20,21);6-7H,4-5H2,1-3H3,(H2,15,17);3H,1-2H3;;1H2/q-1;;;+1;/p-1.

What are the key properties of sodium;3-bromo-1,5-dimethylpyrazole;[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]methanone;ethyl 7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylate;hydroxide?

sodium;3-bromo-1,5-dimethylpyrazole;[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]methanone;ethyl 7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylate;hydroxide has a molecular weight of 838.73 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-bromo-1,5-dimethylpyrazole;[7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]methanone;ethyl 7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylate;hydroxide is sourced from PubChem (CID 159857645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).