[(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate

C24H24ClN5O4 — CID 40939740

About [(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate

[(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate (PubChem CID 40939740) has the molecular formula C24H24ClN5O4 and a molecular weight of 481.94 g/mol. Its IUPAC name is [(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate.

Molecular Properties

• Compound Name: [(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
• PubChem CID: 40939740
• Molecular Formula: C24H24ClN5O4
• Molecular Weight: 481.94 g/mol
• Exact Mass: 481.15
• IUPAC Name: [(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
• SMILES: Cc1cc(C(=O)[C@H](C)OC(=O)CCn2cnc3c(cnn3C)c2=O)c(C)n1-c1ccc(Cl)cc1
• InChI: InChI=1S/C24H24ClN5O4/c1-14-11-19(15(2)30(14)18-7-5-17(25)6-8-18)22(32)16(3)34-21(31)9-10-29-13-26-23-20(24(29)33)12-27-28(23)4/h5-8,11-13,16H,9-10H2,1-4H3/t16-/m0/s1
• InChIKey: BWTNLBSOJPRSFR-INIZCTEOSA-N
• XLogP: 3.40
• TPSA: 101.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.94
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?

The IUPAC name of [(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate (CID 40939740) is [(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate.

What is the SMILES notation for [(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?

The canonical SMILES for [(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate is Cc1cc(C(=O)[C@H](C)OC(=O)CCn2cnc3c(cnn3C)c2=O)c(C)n1-c1ccc(Cl)cc1.

What is the InChIKey of [(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?

The InChIKey is BWTNLBSOJPRSFR-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24ClN5O4/c1-14-11-19(15(2)30(14)18-7-5-17(25)6-8-18)22(32)16(3)34-21(31)9-10-29-13-26-23-20(24(29)33)12-27-28(23)4/h5-8,11-13,16H,9-10H2,1-4H3/t16-/m0/s1.

What are the key properties of [(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?

[(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate has a molecular weight of 481.94 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate is sourced from PubChem (CID 40939740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).