N-methyl-3-[1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide

C26H21F3N4O3 — CID 54577458

About N-methyl-3-[1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide

N-methyl-3-[1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide (PubChem CID 54577458) has the molecular formula C26H21F3N4O3 and a molecular weight of 494.47 g/mol. Its IUPAC name is N-methyl-3-[1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide.

Molecular Properties

• Compound Name: N-methyl-3-[1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide
• PubChem CID: 54577458
• Molecular Formula: C26H21F3N4O3
• Molecular Weight: 494.47 g/mol
• Exact Mass: 494.16
• IUPAC Name: N-methyl-3-[1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide
• SMILES: CNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc([N+](=O)[O-])cc2)n1
• InChI: InChI=1S/C26H21F3N4O3/c1-30-25(34)15-10-21-16-24(32(31-21)22-11-13-23(14-12-22)33(35)36)19-4-2-17(3-5-19)18-6-8-20(9-7-18)26(27,28)29/h2-9,11-14,16H,10,15H2,1H3,(H,30,34)
• InChIKey: KUJLAPHFSKFJNE-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 90.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.47
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-methyl-3-[1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide?

The IUPAC name of N-methyl-3-[1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide (CID 54577458) is N-methyl-3-[1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide.

What is the SMILES notation for N-methyl-3-[1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide?

The canonical SMILES for N-methyl-3-[1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide is CNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc([N+](=O)[O-])cc2)n1.

What is the InChIKey of N-methyl-3-[1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide?

The InChIKey is KUJLAPHFSKFJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O3/c1-30-25(34)15-10-21-16-24(32(31-21)22-11-13-23(14-12-22)33(35)36)19-4-2-17(3-5-19)18-6-8-20(9-7-18)26(27,28)29/h2-9,11-14,16H,10,15H2,1H3,(H,30,34).

What are the key properties of N-methyl-3-[1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide?

N-methyl-3-[1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide has a molecular weight of 494.47 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-3-[1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide is sourced from PubChem (CID 54577458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).