1-[3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]azepan-1-yl]ethanone

C18H22BrN7O — CID 58364631

About 1-[3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]azepan-1-yl]ethanone

1-[3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]azepan-1-yl]ethanone (PubChem CID 58364631) has the molecular formula C18H22BrN7O and a molecular weight of 432.33 g/mol. Its IUPAC name is 1-[3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]azepan-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]azepan-1-yl]ethanone
• PubChem CID: 58364631
• Molecular Formula: C18H22BrN7O
• Molecular Weight: 432.33 g/mol
• Exact Mass: 431.11
• IUPAC Name: 1-[3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]azepan-1-yl]ethanone
• SMILES: CC(=O)N1CCCCC(c2nc3c(-c4cnn(C)c4)cnn3c(N)c2Br)C1
• InChI: InChI=1S/C18H22BrN7O/c1-11(27)25-6-4-3-5-12(10-25)16-15(19)17(20)26-18(23-16)14(8-22-26)13-7-21-24(2)9-13/h7-9,12H,3-6,10,20H2,1-2H3
• InChIKey: SDTFPQZSXZJCKM-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 94.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.33
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]azepan-1-yl]ethanone?

The IUPAC name of 1-[3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]azepan-1-yl]ethanone (CID 58364631) is 1-[3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]azepan-1-yl]ethanone.

What is the SMILES notation for 1-[3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]azepan-1-yl]ethanone?

The canonical SMILES for 1-[3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]azepan-1-yl]ethanone is CC(=O)N1CCCCC(c2nc3c(-c4cnn(C)c4)cnn3c(N)c2Br)C1.

What is the InChIKey of 1-[3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]azepan-1-yl]ethanone?

The InChIKey is SDTFPQZSXZJCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN7O/c1-11(27)25-6-4-3-5-12(10-25)16-15(19)17(20)26-18(23-16)14(8-22-26)13-7-21-24(2)9-13/h7-9,12H,3-6,10,20H2,1-2H3.

What are the key properties of 1-[3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]azepan-1-yl]ethanone?

1-[3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]azepan-1-yl]ethanone has a molecular weight of 432.33 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]azepan-1-yl]ethanone is sourced from PubChem (CID 58364631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).