N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide

C25H26BrN5O2 — CID 19273541

About N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide

N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19273541) has the molecular formula C25H26BrN5O2 and a molecular weight of 508.42 g/mol. Its IUPAC name is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19273541
• Molecular Formula: C25H26BrN5O2
• Molecular Weight: 508.42 g/mol
• Exact Mass: 507.13
• IUPAC Name: N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
• SMILES: Cc1nn(CCCNC(=O)c2ccn(COc3ccc(-c4ccccc4)cc3)n2)c(C)c1Br
• InChI: InChI=1S/C25H26BrN5O2/c1-18-24(26)19(2)31(28-18)15-6-14-27-25(32)23-13-16-30(29-23)17-33-22-11-9-21(10-12-22)20-7-4-3-5-8-20/h3-5,7-13,16H,6,14-15,17H2,1-2H3,(H,27,32)
• InChIKey: QJMHMOMFLFTSLW-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.42
LogP ≤ 5	4.98
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-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide (CID 19273541) is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide is Cc1nn(CCCNC(=O)c2ccn(COc3ccc(-c4ccccc4)cc3)n2)c(C)c1Br.

What is the InChIKey of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide?

The InChIKey is QJMHMOMFLFTSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5O2/c1-18-24(26)19(2)31(28-18)15-6-14-27-25(32)23-13-16-30(29-23)17-33-22-11-9-21(10-12-22)20-7-4-3-5-8-20/h3-5,7-13,16H,6,14-15,17H2,1-2H3,(H,27,32).

What are the key properties of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide?

N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 508.42 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19273541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).