[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone

C23H25ClN8O — CID 16617318

About [5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone

[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 16617318) has the molecular formula C23H25ClN8O and a molecular weight of 464.96 g/mol. Its IUPAC name is [5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
• PubChem CID: 16617318
• Molecular Formula: C23H25ClN8O
• Molecular Weight: 464.96 g/mol
• Exact Mass: 464.18
• IUPAC Name: [5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
• SMILES: Cc1ccc(Cn2nc(C)c(C(=O)N3CCN(c4ncnc5c4cnn5C)CC3)c2Cl)cc1
• InChI: InChI=1S/C23H25ClN8O/c1-15-4-6-17(7-5-15)13-32-20(24)19(16(2)28-32)23(33)31-10-8-30(9-11-31)22-18-12-27-29(3)21(18)25-14-26-22/h4-7,12,14H,8-11,13H2,1-3H3
• InChIKey: YKVSWNWHYIBUBR-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 84.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.96
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?

The IUPAC name of [5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone (CID 16617318) is [5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone.

What is the SMILES notation for [5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?

The canonical SMILES for [5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone is Cc1ccc(Cn2nc(C)c(C(=O)N3CCN(c4ncnc5c4cnn5C)CC3)c2Cl)cc1.

What is the InChIKey of [5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?

The InChIKey is YKVSWNWHYIBUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN8O/c1-15-4-6-17(7-5-15)13-32-20(24)19(16(2)28-32)23(33)31-10-8-30(9-11-31)22-18-12-27-29(3)21(18)25-14-26-22/h4-7,12,14H,8-11,13H2,1-3H3.

What are the key properties of [5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?

[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 464.96 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 16617318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).