[6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone

C28H30ClN5O — CID 4581729

About [6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone

[6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone (PubChem CID 4581729) has the molecular formula C28H30ClN5O and a molecular weight of 488.04 g/mol. Its IUPAC name is [6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone
• PubChem CID: 4581729
• Molecular Formula: C28H30ClN5O
• Molecular Weight: 488.04 g/mol
• Exact Mass: 487.21
• IUPAC Name: [6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone
• SMILES: Cc1ccc(N2CCN(C(=O)c3cnn4c(C)c(Cc5ccccc5Cl)c(C)nc34)CC2C)cc1
• InChI: InChI=1S/C28H30ClN5O/c1-18-9-11-23(12-10-18)33-14-13-32(17-19(33)2)28(35)25-16-30-34-21(4)24(20(3)31-27(25)34)15-22-7-5-6-8-26(22)29/h5-12,16,19H,13-15,17H2,1-4H3
• InChIKey: QQHMTJZDXSOMNW-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 53.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.04
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone?

The IUPAC name of [6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone (CID 4581729) is [6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone?

The canonical SMILES for [6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone is Cc1ccc(N2CCN(C(=O)c3cnn4c(C)c(Cc5ccccc5Cl)c(C)nc34)CC2C)cc1.

What is the InChIKey of [6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone?

The InChIKey is QQHMTJZDXSOMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O/c1-18-9-11-23(12-10-18)33-14-13-32(17-19(33)2)28(35)25-16-30-34-21(4)24(20(3)31-27(25)34)15-22-7-5-6-8-26(22)29/h5-12,16,19H,13-15,17H2,1-4H3.

What are the key properties of [6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone?

[6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 488.04 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4581729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).