N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzamide

C24H27BrClN3O2 — CID 19330134

About N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzamide

N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzamide (PubChem CID 19330134) has the molecular formula C24H27BrClN3O2 and a molecular weight of 504.86 g/mol. Its IUPAC name is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzamide
• PubChem CID: 19330134
• Molecular Formula: C24H27BrClN3O2
• Molecular Weight: 504.86 g/mol
• Exact Mass: 503.10
• IUPAC Name: N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzamide
• SMILES: Cc1cc(OCc2ccc(C(=O)NCCCn3nc(C)c(Br)c3C)cc2)cc(C)c1Cl
• InChI: InChI=1S/C24H27BrClN3O2/c1-15-12-21(13-16(2)23(15)26)31-14-19-6-8-20(9-7-19)24(30)27-10-5-11-29-18(4)22(25)17(3)28-29/h6-9,12-13H,5,10-11,14H2,1-4H3,(H,27,30)
• InChIKey: MOPXQYGBBSDFQM-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.86
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-bromo-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzamide?

The IUPAC name of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzamide (CID 19330134) is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzamide.

What is the SMILES notation for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzamide?

The canonical SMILES for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzamide is Cc1cc(OCc2ccc(C(=O)NCCCn3nc(C)c(Br)c3C)cc2)cc(C)c1Cl.

What is the InChIKey of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzamide?

The InChIKey is MOPXQYGBBSDFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrClN3O2/c1-15-12-21(13-16(2)23(15)26)31-14-19-6-8-20(9-7-19)24(30)27-10-5-11-29-18(4)22(25)17(3)28-29/h6-9,12-13H,5,10-11,14H2,1-4H3,(H,27,30).

What are the key properties of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzamide?

N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzamide has a molecular weight of 504.86 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzamide is sourced from PubChem (CID 19330134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).