ethyl 2-[3-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]phenoxy]acetate;hydrochloride

C24H26ClF3N4O5 — CID 25112266

About ethyl 2-[3-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]phenoxy]acetate;hydrochloride

ethyl 2-[3-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]phenoxy]acetate;hydrochloride (PubChem CID 25112266) has the molecular formula C24H26ClF3N4O5 and a molecular weight of 542.94 g/mol. Its IUPAC name is ethyl 2-[3-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]phenoxy]acetate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[3-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]phenoxy]acetate;hydrochloride
• PubChem CID: 25112266
• Molecular Formula: C24H26ClF3N4O5
• Molecular Weight: 542.94 g/mol
• Exact Mass: 542.15
• IUPAC Name: ethyl 2-[3-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]phenoxy]acetate;hydrochloride
• SMILES: CCOC(=O)COc1cccc(NC(=O)C2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)c1.Cl
• InChI: InChI=1S/C24H25F3N4O5.ClH/c1-2-35-23(33)13-36-17-5-3-4-16(11-17)30-24(34)21-6-7-29-31(21)22(32)10-15(28)8-14-9-19(26)20(27)12-18(14)25;/h3-5,7,9,11-12,15,21H,2,6,8,10,13,28H2,1H3,(H,30,34);1H/t15-,21?;/m1./s1
• InChIKey: XLKYEIBKGIAMAB-NBDGTZBISA-N
• XLogP: 2.95
• TPSA: 123.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.94
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]phenoxy]acetate;hydrochloride?

The IUPAC name of ethyl 2-[3-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]phenoxy]acetate;hydrochloride (CID 25112266) is ethyl 2-[3-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]phenoxy]acetate;hydrochloride.

What is the SMILES notation for ethyl 2-[3-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]phenoxy]acetate;hydrochloride?

The canonical SMILES for ethyl 2-[3-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]phenoxy]acetate;hydrochloride is CCOC(=O)COc1cccc(NC(=O)C2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)c1.Cl.

What is the InChIKey of ethyl 2-[3-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]phenoxy]acetate;hydrochloride?

The InChIKey is XLKYEIBKGIAMAB-NBDGTZBISA-N. The full InChI is InChI=1S/C24H25F3N4O5.ClH/c1-2-35-23(33)13-36-17-5-3-4-16(11-17)30-24(34)21-6-7-29-31(21)22(32)10-15(28)8-14-9-19(26)20(27)12-18(14)25;/h3-5,7,9,11-12,15,21H,2,6,8,10,13,28H2,1H3,(H,30,34);1H/t15-,21?;/m1./s1.

What are the key properties of ethyl 2-[3-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]phenoxy]acetate;hydrochloride?

ethyl 2-[3-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]phenoxy]acetate;hydrochloride has a molecular weight of 542.94 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]phenoxy]acetate;hydrochloride is sourced from PubChem (CID 25112266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).