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

C23H24ClF3N4O4 — CID 25112154

IUPACethyl 4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(NC(=O)C2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl
InChIInChI=1S/C23H23F3N4O4.ClH/c1-2-34-23(33)13-3-5-16(6-4-13)29-22(32)20-7-8-28-30(20)21(31)11-15(27)9-14-10-18(25)19(26)12-17(14)24;/h3-6,8,10,12,15,20H,2,7,9,11,27H2,1H3,(H,29,32);1H/t15-,20?;/m1./s1
InChIKeyCZXNNUYTIGQYQV-SMRSSTSJSA-N
MW512.92 g/mol
LogP3.19
Rot. Bonds8

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

ethyl 4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]benzoate;hydrochloride (PubChem CID 25112154) has the molecular formula C23H24ClF3N4O4 and a molecular weight of 512.92 g/mol. Its IUPAC name is ethyl 4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]benzoate;hydrochloride
PubChem CID25112154
Molecular FormulaC23H24ClF3N4O4
Molecular Weight512.92 g/mol
Exact Mass512.14
IUPAC Nameethyl 4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(NC(=O)C2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl
InChIInChI=1S/C23H23F3N4O4.ClH/c1-2-34-23(33)13-3-5-16(6-4-13)29-22(32)20-7-8-28-30(20)21(31)11-15(27)9-14-10-18(25)19(26)12-17(14)24;/h3-6,8,10,12,15,20H,2,7,9,11,27H2,1H3,(H,29,32);1H/t15-,20?;/m1./s1
InChIKeyCZXNNUYTIGQYQV-SMRSSTSJSA-N
XLogP3.19
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.92
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]benzoate;hydrochloride?
The IUPAC name of ethyl 4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]benzoate;hydrochloride (CID 25112154) is ethyl 4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]benzoate;hydrochloride.
What is the SMILES notation for ethyl 4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]benzoate;hydrochloride?
The canonical SMILES for ethyl 4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]benzoate;hydrochloride is CCOC(=O)c1ccc(NC(=O)C2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl.
What is the InChIKey of ethyl 4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]benzoate;hydrochloride?
The InChIKey is CZXNNUYTIGQYQV-SMRSSTSJSA-N. The full InChI is InChI=1S/C23H23F3N4O4.ClH/c1-2-34-23(33)13-3-5-16(6-4-13)29-22(32)20-7-8-28-30(20)21(31)11-15(27)9-14-10-18(25)19(26)12-17(14)24;/h3-6,8,10,12,15,20H,2,7,9,11,27H2,1H3,(H,29,32);1H/t15-,20?;/m1./s1.
What are the key properties of ethyl 4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]benzoate;hydrochloride?
ethyl 4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]benzoate;hydrochloride has a molecular weight of 512.92 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]benzoate;hydrochloride is sourced from PubChem (CID 25112154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).