N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide

C23H22BrN5O3 — CID 42391097

About N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide

N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 42391097) has the molecular formula C23H22BrN5O3 and a molecular weight of 496.37 g/mol. Its IUPAC name is N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide
• PubChem CID: 42391097
• Molecular Formula: C23H22BrN5O3
• Molecular Weight: 496.37 g/mol
• Exact Mass: 495.09
• IUPAC Name: N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)NCCn2ncc3c(=O)n(Cc4ccc(Br)cc4)cnc32)cc1
• InChI: InChI=1S/C23H22BrN5O3/c1-32-19-8-4-16(5-9-19)12-21(30)25-10-11-29-22-20(13-27-29)23(31)28(15-26-22)14-17-2-6-18(24)7-3-17/h2-9,13,15H,10-12,14H2,1H3,(H,25,30)
• InChIKey: RSXJFBIFISWZRX-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 91.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.37
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide?

The IUPAC name of N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide (CID 42391097) is N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide.

What is the SMILES notation for N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide?

The canonical SMILES for N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NCCn2ncc3c(=O)n(Cc4ccc(Br)cc4)cnc32)cc1.

What is the InChIKey of N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide?

The InChIKey is RSXJFBIFISWZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O3/c1-32-19-8-4-16(5-9-19)12-21(30)25-10-11-29-22-20(13-27-29)23(31)28(15-26-22)14-17-2-6-18(24)7-3-17/h2-9,13,15H,10-12,14H2,1H3,(H,25,30).

What are the key properties of N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide?

N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 496.37 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 42391097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).