3-(4-chloro-1-methylpyrazol-3-yl)-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione

C27H26ClFN6O2 — CID 69429014

About 3-(4-chloro-1-methylpyrazol-3-yl)-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione

3-(4-chloro-1-methylpyrazol-3-yl)-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 69429014) has the molecular formula C27H26ClFN6O2 and a molecular weight of 521.00 g/mol. Its IUPAC name is 3-(4-chloro-1-methylpyrazol-3-yl)-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

• Compound Name: 3-(4-chloro-1-methylpyrazol-3-yl)-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
• PubChem CID: 69429014
• Molecular Formula: C27H26ClFN6O2
• Molecular Weight: 521.00 g/mol
• Exact Mass: 520.18
• IUPAC Name: 3-(4-chloro-1-methylpyrazol-3-yl)-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
• SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3nn(C)cc3Cl)n(Cc3ccccc3-c3ccc(F)cc3)nc21
• InChI: InChI=1S/C27H26ClFN6O2/c1-16(2)13-34-25-22(26(36)33(4)27(34)37)24(23-21(28)15-32(3)30-23)35(31-25)14-18-7-5-6-8-20(18)17-9-11-19(29)12-10-17/h5-12,15-16H,13-14H2,1-4H3
• InChIKey: DUVFXUJDAGVAGK-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 79.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.00
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-methylpyrazol-3-yl)-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?

The IUPAC name of 3-(4-chloro-1-methylpyrazol-3-yl)-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 69429014) is 3-(4-chloro-1-methylpyrazol-3-yl)-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

What is the SMILES notation for 3-(4-chloro-1-methylpyrazol-3-yl)-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?

The canonical SMILES for 3-(4-chloro-1-methylpyrazol-3-yl)-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3nn(C)cc3Cl)n(Cc3ccccc3-c3ccc(F)cc3)nc21.

What is the InChIKey of 3-(4-chloro-1-methylpyrazol-3-yl)-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?

The InChIKey is DUVFXUJDAGVAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN6O2/c1-16(2)13-34-25-22(26(36)33(4)27(34)37)24(23-21(28)15-32(3)30-23)35(31-25)14-18-7-5-6-8-20(18)17-9-11-19(29)12-10-17/h5-12,15-16H,13-14H2,1-4H3.

What are the key properties of 3-(4-chloro-1-methylpyrazol-3-yl)-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?

3-(4-chloro-1-methylpyrazol-3-yl)-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 521.00 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-1-methylpyrazol-3-yl)-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 69429014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).