methyl 4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]benzoate;hydrochloride

C23H24ClF3N4O4 — CID 25112038

About methyl 4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]benzoate;hydrochloride

methyl 4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]benzoate;hydrochloride (PubChem CID 25112038) has the molecular formula C23H24ClF3N4O4 and a molecular weight of 512.92 g/mol. Its IUPAC name is methyl 4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]benzoate;hydrochloride.

Molecular Properties

• Compound Name: methyl 4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]benzoate;hydrochloride
• PubChem CID: 25112038
• Molecular Formula: C23H24ClF3N4O4
• Molecular Weight: 512.92 g/mol
• Exact Mass: 512.14
• IUPAC Name: methyl 4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]benzoate;hydrochloride
• SMILES: COC(=O)c1ccc(CNC(=O)C2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl
• InChI: InChI=1S/C23H23F3N4O4.ClH/c1-34-23(33)14-4-2-13(3-5-14)12-28-22(32)20-6-7-29-30(20)21(31)10-16(27)8-15-9-18(25)19(26)11-17(15)24;/h2-5,7,9,11,16,20H,6,8,10,12,27H2,1H3,(H,28,32);1H/t16-,20?;/m1./s1
• InChIKey: PXVKITJQGTYTEY-SSEZRWRESA-N
• XLogP: 2.48
• TPSA: 114.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.92
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]benzoate;hydrochloride (CID 25112038) is methyl 4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]benzoate;hydrochloride.

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

The canonical SMILES for methyl 4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]benzoate;hydrochloride is COC(=O)c1ccc(CNC(=O)C2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl.

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

The InChIKey is PXVKITJQGTYTEY-SSEZRWRESA-N. The full InChI is InChI=1S/C23H23F3N4O4.ClH/c1-34-23(33)14-4-2-13(3-5-14)12-28-22(32)20-6-7-29-30(20)21(31)10-16(27)8-15-9-18(25)19(26)11-17(15)24;/h2-5,7,9,11,16,20H,6,8,10,12,27H2,1H3,(H,28,32);1H/t16-,20?;/m1./s1.

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

methyl 4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]benzoate;hydrochloride has a molecular weight of 512.92 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]methyl]benzoate;hydrochloride is sourced from PubChem (CID 25112038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).