3,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide

C27H32Cl2FN5O2 — CID 46080411

About 3,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide

3,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide (PubChem CID 46080411) has the molecular formula C27H32Cl2FN5O2 and a molecular weight of 548.49 g/mol. Its IUPAC name is 3,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide
• PubChem CID: 46080411
• Molecular Formula: C27H32Cl2FN5O2
• Molecular Weight: 548.49 g/mol
• Exact Mass: 547.19
• IUPAC Name: 3,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide
• SMILES: COCCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1)C(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H32Cl2FN5O2/c1-19-23(18-34(10-5-15-37-3)27(36)20-8-9-24(28)25(29)16-20)26(33-13-11-32(2)12-14-33)35(31-19)22-7-4-6-21(30)17-22/h4,6-9,16-17H,5,10-15,18H2,1-3H3
• InChIKey: SNKGYLYAUOBBSR-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 53.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.49
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
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 3,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide?

The IUPAC name of 3,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide (CID 46080411) is 3,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide.

What is the SMILES notation for 3,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide?

The canonical SMILES for 3,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide is COCCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1)C(=O)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide?

The InChIKey is SNKGYLYAUOBBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2FN5O2/c1-19-23(18-34(10-5-15-37-3)27(36)20-8-9-24(28)25(29)16-20)26(33-13-11-32(2)12-14-33)35(31-19)22-7-4-6-21(30)17-22/h4,6-9,16-17H,5,10-15,18H2,1-3H3.

What are the key properties of 3,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide?

3,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 548.49 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 46080411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).