N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide

C25H35ClN6O2 — CID 20928985

About N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide

N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide (PubChem CID 20928985) has the molecular formula C25H35ClN6O2 and a molecular weight of 487.05 g/mol. Its IUPAC name is N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide.

Molecular Properties

• Compound Name: N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide
• PubChem CID: 20928985
• Molecular Formula: C25H35ClN6O2
• Molecular Weight: 487.05 g/mol
• Exact Mass: 486.25
• IUPAC Name: N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide
• SMILES: Cc1cc2n(n1)CCC(=O)N2CCCC(=O)NCCCN1CCN(c2cc(Cl)ccc2C)CC1
• InChI: InChI=1S/C25H35ClN6O2/c1-19-6-7-21(26)18-22(19)30-15-13-29(14-16-30)10-4-9-27-23(33)5-3-11-31-24-17-20(2)28-32(24)12-8-25(31)34/h6-7,17-18H,3-5,8-16H2,1-2H3,(H,27,33)
• InChIKey: VRFOVEWMWNNNOH-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 73.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.05
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide?

The IUPAC name of N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide (CID 20928985) is N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide.

What is the SMILES notation for N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide?

The canonical SMILES for N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide is Cc1cc2n(n1)CCC(=O)N2CCCC(=O)NCCCN1CCN(c2cc(Cl)ccc2C)CC1.

What is the InChIKey of N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide?

The InChIKey is VRFOVEWMWNNNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN6O2/c1-19-6-7-21(26)18-22(19)30-15-13-29(14-16-30)10-4-9-27-23(33)5-3-11-31-24-17-20(2)28-32(24)12-8-25(31)34/h6-7,17-18H,3-5,8-16H2,1-2H3,(H,27,33).

What are the key properties of N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide?

N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide has a molecular weight of 487.05 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-4-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide is sourced from PubChem (CID 20928985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).