1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone

C25H21BrCl3N5O — CID 21065443

About 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone

1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone (PubChem CID 21065443) has the molecular formula C25H21BrCl3N5O and a molecular weight of 593.74 g/mol. Its IUPAC name is 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
• PubChem CID: 21065443
• Molecular Formula: C25H21BrCl3N5O
• Molecular Weight: 593.74 g/mol
• Exact Mass: 591.00
• IUPAC Name: 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
• SMILES: O=C(Cc1ccc(Cl)cc1Cl)N1CCC(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1
• InChI: InChI=1S/C25H21BrCl3N5O/c26-19-14-30-34-23(13-22(32-25(19)34)18-3-1-2-4-20(18)28)31-17-7-9-33(10-8-17)24(35)11-15-5-6-16(27)12-21(15)29/h1-6,12-14,17,31H,7-11H2
• InChIKey: HACBCHBDJOIOGT-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 62.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.74
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone?

The IUPAC name of 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone (CID 21065443) is 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone.

What is the SMILES notation for 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone?

The canonical SMILES for 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone is O=C(Cc1ccc(Cl)cc1Cl)N1CCC(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1.

What is the InChIKey of 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone?

The InChIKey is HACBCHBDJOIOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrCl3N5O/c26-19-14-30-34-23(13-22(32-25(19)34)18-3-1-2-4-20(18)28)31-17-7-9-33(10-8-17)24(35)11-15-5-6-16(27)12-21(15)29/h1-6,12-14,17,31H,7-11H2.

What are the key properties of 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone?

1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone has a molecular weight of 593.74 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone is sourced from PubChem (CID 21065443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).