N-[[3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanamide

C26H22BrCl2F3N4O2 — CID 25055016

About N-[[3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanamide

N-[[3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanamide (PubChem CID 25055016) has the molecular formula C26H22BrCl2F3N4O2 and a molecular weight of 630.29 g/mol. Its IUPAC name is N-[[3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanamide.

Molecular Properties

• Compound Name: N-[[3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanamide
• PubChem CID: 25055016
• Molecular Formula: C26H22BrCl2F3N4O2
• Molecular Weight: 630.29 g/mol
• Exact Mass: 628.03
• IUPAC Name: N-[[3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanamide
• SMILES: O=C(CCCOc1ccc(C(F)(F)F)cn1)NCC1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Br)cc2)C1
• InChI: InChI=1S/C26H22BrCl2F3N4O2/c27-18-6-3-16(4-7-18)23-13-20(35-36(23)22-9-8-19(28)12-21(22)29)15-33-24(37)2-1-11-38-25-10-5-17(14-34-25)26(30,31)32/h3-10,12,14,23H,1-2,11,13,15H2,(H,33,37)
• InChIKey: QWPTTZWTGDDUBE-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 66.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.29
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanamide?

The IUPAC name of N-[[3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanamide (CID 25055016) is N-[[3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanamide.

What is the SMILES notation for N-[[3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanamide?

The canonical SMILES for N-[[3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanamide is O=C(CCCOc1ccc(C(F)(F)F)cn1)NCC1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Br)cc2)C1.

What is the InChIKey of N-[[3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanamide?

The InChIKey is QWPTTZWTGDDUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrCl2F3N4O2/c27-18-6-3-16(4-7-18)23-13-20(35-36(23)22-9-8-19(28)12-21(22)29)15-33-24(37)2-1-11-38-25-10-5-17(14-34-25)26(30,31)32/h3-10,12,14,23H,1-2,11,13,15H2,(H,33,37).

What are the key properties of N-[[3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanamide?

N-[[3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanamide has a molecular weight of 630.29 g/mol, XLogP of 7.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butanamide is sourced from PubChem (CID 25055016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).