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

C21H20ClF3N4O4 — CID 25112272

IUPAC4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]benzoic acid;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1N=CCC1C(=O)Nc1ccc(C(=O)O)cc1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H19F3N4O4.ClH/c22-15-10-17(24)16(23)8-12(15)7-13(25)9-19(29)28-18(5-6-26-28)20(30)27-14-3-1-11(2-4-14)21(31)32;/h1-4,6,8,10,13,18H,5,7,9,25H2,(H,27,30)(H,31,32);1H/t13-,18?;/m1./s1
InChIKeyBQJBJIBWVJFAAI-VCJQCBJBSA-N
MW484.86 g/mol
LogP2.71
Rot. Bonds7

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

4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]benzoic acid;hydrochloride (PubChem CID 25112272) has the molecular formula C21H20ClF3N4O4 and a molecular weight of 484.86 g/mol. Its IUPAC name is 4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]benzoic acid;hydrochloride
PubChem CID25112272
Molecular FormulaC21H20ClF3N4O4
Molecular Weight484.86 g/mol
Exact Mass484.11
IUPAC Name4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]benzoic acid;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1N=CCC1C(=O)Nc1ccc(C(=O)O)cc1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H19F3N4O4.ClH/c22-15-10-17(24)16(23)8-12(15)7-13(25)9-19(29)28-18(5-6-26-28)20(30)27-14-3-1-11(2-4-14)21(31)32;/h1-4,6,8,10,13,18H,5,7,9,25H2,(H,27,30)(H,31,32);1H/t13-,18?;/m1./s1
InChIKeyBQJBJIBWVJFAAI-VCJQCBJBSA-N
XLogP2.71
TPSA125.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.86
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]benzoic acid;hydrochloride?
The IUPAC name of 4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]benzoic acid;hydrochloride (CID 25112272) is 4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]benzoic acid;hydrochloride is Cl.N[C@@H](CC(=O)N1N=CCC1C(=O)Nc1ccc(C(=O)O)cc1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]benzoic acid;hydrochloride?
The InChIKey is BQJBJIBWVJFAAI-VCJQCBJBSA-N. The full InChI is InChI=1S/C21H19F3N4O4.ClH/c22-15-10-17(24)16(23)8-12(15)7-13(25)9-19(29)28-18(5-6-26-28)20(30)27-14-3-1-11(2-4-14)21(31)32;/h1-4,6,8,10,13,18H,5,7,9,25H2,(H,27,30)(H,31,32);1H/t13-,18?;/m1./s1.
What are the key properties of 4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]benzoic acid;hydrochloride?
4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]benzoic acid;hydrochloride has a molecular weight of 484.86 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,4-dihydropyrazole-3-carbonyl]amino]benzoic acid;hydrochloride is sourced from PubChem (CID 25112272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).