3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide

C23H22BrF3N4O4 — CID 19550250

About 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide

3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide (PubChem CID 19550250) has the molecular formula C23H22BrF3N4O4 and a molecular weight of 555.35 g/mol. Its IUPAC name is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
• PubChem CID: 19550250
• Molecular Formula: C23H22BrF3N4O4
• Molecular Weight: 555.35 g/mol
• Exact Mass: 554.08
• IUPAC Name: 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
• SMILES: Cc1cc(C)c(C)c(Oc2cc(NC(=O)CCn3nc(C(F)(F)F)c(Br)c3C)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C23H22BrF3N4O4/c1-12-7-13(2)14(3)19(8-12)35-18-10-16(9-17(11-18)31(33)34)28-20(32)5-6-30-15(4)21(24)22(29-30)23(25,26)27/h7-11H,5-6H2,1-4H3,(H,28,32)
• InChIKey: HOOVRTUINZEQEC-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.35
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide?

The IUPAC name of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide (CID 19550250) is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide.

What is the SMILES notation for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide?

The canonical SMILES for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide is Cc1cc(C)c(C)c(Oc2cc(NC(=O)CCn3nc(C(F)(F)F)c(Br)c3C)cc([N+](=O)[O-])c2)c1.

What is the InChIKey of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide?

The InChIKey is HOOVRTUINZEQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF3N4O4/c1-12-7-13(2)14(3)19(8-12)35-18-10-16(9-17(11-18)31(33)34)28-20(32)5-6-30-15(4)21(24)22(29-30)23(25,26)27/h7-11H,5-6H2,1-4H3,(H,28,32).

What are the key properties of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide?

3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide has a molecular weight of 555.35 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide is sourced from PubChem (CID 19550250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).