acetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;3-bromo-1,5-dimethylpyrazole;1-[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]ethanone

C38H47BrN14O4 — CID 159651572

About acetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;3-bromo-1,5-dimethylpyrazole;1-[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]ethanone

acetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;3-bromo-1,5-dimethylpyrazole;1-[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]ethanone (PubChem CID 159651572) has the molecular formula C38H47BrN14O4 and a molecular weight of 843.79 g/mol. Its IUPAC name is acetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;3-bromo-1,5-dimethylpyrazole;1-[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]ethanone.

Molecular Properties

• Compound Name: acetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;3-bromo-1,5-dimethylpyrazole;1-[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]ethanone
• PubChem CID: 159651572
• Molecular Formula: C38H47BrN14O4
• Molecular Weight: 843.79 g/mol
• Exact Mass: 842.31
• IUPAC Name: acetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;3-bromo-1,5-dimethylpyrazole;1-[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]ethanone
• SMILES: CC(=O)O.CCn1c(C(C)=O)cc2c3c(ncn3C)c(N)nc21.CCn1c(C(C)=O)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21.Cc1cc(Br)nn1C
• InChI: InChI=1S/C18H21N7O.C13H15N5O.C5H7BrN2.C2H4O2/c1-6-25-13(11(3)26)8-12-16-15(19-9-23(16)4)17(21-18(12)25)20-14-7-10(2)24(5)22-14;1-4-18-9(7(2)19)5-8-11-10(15-6-17(11)3)12(14)16-13(8)18;1-4-3-5(6)7-8(4)2;1-2(3)4/h7-9H,6H2,1-5H3,(H,20,21,22);5-6H,4H2,1-3H3,(H2,14,16);3H,1-2H3;1H3,(H,3,4)
• InChIKey: IHMBFVZLOLEUSG-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 216.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.79
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;3-bromo-1,5-dimethylpyrazole;1-[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]ethanone?

The IUPAC name of acetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;3-bromo-1,5-dimethylpyrazole;1-[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]ethanone (CID 159651572) is acetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;3-bromo-1,5-dimethylpyrazole;1-[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]ethanone.

What is the SMILES notation for acetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;3-bromo-1,5-dimethylpyrazole;1-[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]ethanone?

The canonical SMILES for acetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;3-bromo-1,5-dimethylpyrazole;1-[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]ethanone is CC(=O)O.CCn1c(C(C)=O)cc2c3c(ncn3C)c(N)nc21.CCn1c(C(C)=O)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21.Cc1cc(Br)nn1C.

What is the InChIKey of acetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;3-bromo-1,5-dimethylpyrazole;1-[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]ethanone?

The InChIKey is IHMBFVZLOLEUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O.C13H15N5O.C5H7BrN2.C2H4O2/c1-6-25-13(11(3)26)8-12-16-15(19-9-23(16)4)17(21-18(12)25)20-14-7-10(2)24(5)22-14;1-4-18-9(7(2)19)5-8-11-10(15-6-17(11)3)12(14)16-13(8)18;1-4-3-5(6)7-8(4)2;1-2(3)4/h7-9H,6H2,1-5H3,(H,20,21,22);5-6H,4H2,1-3H3,(H2,14,16);3H,1-2H3;1H3,(H,3,4).

What are the key properties of acetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;3-bromo-1,5-dimethylpyrazole;1-[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]ethanone?

acetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;3-bromo-1,5-dimethylpyrazole;1-[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]ethanone has a molecular weight of 843.79 g/mol, XLogP of 6.24, 6 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;1-(7-amino-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl)ethanone;3-bromo-1,5-dimethylpyrazole;1-[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]ethanone is sourced from PubChem (CID 159651572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).