1-(3,4-dimethylphenyl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

C29H28N8O3 — CID 136603956

About 1-(3,4-dimethylphenyl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

1-(3,4-dimethylphenyl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 136603956) has the molecular formula C29H28N8O3 and a molecular weight of 536.60 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3,4-dimethylphenyl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 136603956
• Molecular Formula: C29H28N8O3
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.23
• IUPAC Name: 1-(3,4-dimethylphenyl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
• SMILES: Cc1cccc(-n2ncc3c(=O)[nH]c(-n4nc(C)cc4NC(=O)C4CC(=O)N(c5ccc(C)c(C)c5)C4)nc32)c1
• InChI: InChI=1S/C29H28N8O3/c1-16-6-5-7-22(10-16)36-26-23(14-30-36)28(40)33-29(32-26)37-24(12-19(4)34-37)31-27(39)20-13-25(38)35(15-20)21-9-8-17(2)18(3)11-21/h5-12,14,20H,13,15H2,1-4H3,(H,31,39)(H,32,33,40)
• InChIKey: LPCIJUSPVYNIAY-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 130.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of 1-(3,4-dimethylphenyl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 136603956) is 1-(3,4-dimethylphenyl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(3,4-dimethylphenyl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for 1-(3,4-dimethylphenyl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is Cc1cccc(-n2ncc3c(=O)[nH]c(-n4nc(C)cc4NC(=O)C4CC(=O)N(c5ccc(C)c(C)c5)C4)nc32)c1.

What is the InChIKey of 1-(3,4-dimethylphenyl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is LPCIJUSPVYNIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O3/c1-16-6-5-7-22(10-16)36-26-23(14-30-36)28(40)33-29(32-26)37-24(12-19(4)34-37)31-27(39)20-13-25(38)35(15-20)21-9-8-17(2)18(3)11-21/h5-12,14,20H,13,15H2,1-4H3,(H,31,39)(H,32,33,40).

What are the key properties of 1-(3,4-dimethylphenyl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?

1-(3,4-dimethylphenyl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 536.60 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethylphenyl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 136603956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).