(3S)-3-(2,3-dichlorophenyl)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid

C21H18Cl2FN3O4 — CID 90093749

IUPAC(3S)-3-(2,3-dichlorophenyl)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid
SMILESCCOc1cc(C(=O)N[C@@H](CC(=O)O)c2cccc(Cl)c2Cl)nn1-c1ccccc1F
InChIInChI=1S/C21H18Cl2FN3O4/c1-2-31-18-10-16(26-27(18)17-9-4-3-8-14(17)24)21(30)25-15(11-19(28)29)12-6-5-7-13(22)20(12)23/h3-10,15H,2,11H2,1H3,(H,25,30)(H,28,29)/t15-/m0/s1
InChIKeyAZBCAQVEJLSXKO-HNNXBMFYSA-N
MW466.30 g/mol
LogP4.66
Rot. Bonds8

About (3S)-3-(2,3-dichlorophenyl)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid

(3S)-3-(2,3-dichlorophenyl)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid (PubChem CID 90093749) has the molecular formula C21H18Cl2FN3O4 and a molecular weight of 466.30 g/mol. Its IUPAC name is (3S)-3-(2,3-dichlorophenyl)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2,3-dichlorophenyl)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid
PubChem CID90093749
Molecular FormulaC21H18Cl2FN3O4
Molecular Weight466.30 g/mol
Exact Mass465.07
IUPAC Name(3S)-3-(2,3-dichlorophenyl)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid
SMILESCCOc1cc(C(=O)N[C@@H](CC(=O)O)c2cccc(Cl)c2Cl)nn1-c1ccccc1F
InChIInChI=1S/C21H18Cl2FN3O4/c1-2-31-18-10-16(26-27(18)17-9-4-3-8-14(17)24)21(30)25-15(11-19(28)29)12-6-5-7-13(22)20(12)23/h3-10,15H,2,11H2,1H3,(H,25,30)(H,28,29)/t15-/m0/s1
InChIKeyAZBCAQVEJLSXKO-HNNXBMFYSA-N
XLogP4.66
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.30
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2,3-dichlorophenyl)propanoic acid
CID 90094139
(3S)-3-(2,3-dichlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 67362837
3-[[1-(2-chlorophenyl)-5-ethoxypyrazole-3-carbonyl]amino]-3-(2,3-dimethylphenyl)propanoic acid
CID 90094246
(3S)-3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 71257915
3-(2-chlorophenyl)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid
CID 71257645
(3S)-3-(2-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 67362931
3-(2,3-dichlorophenyl)-3-[[1-(4-fluorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]propanoic acid
CID 71257851
(3S)-3-(2-fluorophenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-2,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 71257428
(3S)-3-[[1-(2-fluorophenyl)-5-(2-hydroxy-2-methylbutoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 90093922
(3S)-3-[[1-(2-fluorophenyl)-5-(pyridin-2-ylmethoxy)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 90094194
(3S)-3-(3-ethoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-2,3,3-trimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 67380209
(3S)-3-(4-ethoxyphenyl)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]propanoic acid
CID 67380157

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,3-dichlorophenyl)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(2,3-dichlorophenyl)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid (CID 90093749) is (3S)-3-(2,3-dichlorophenyl)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(2,3-dichlorophenyl)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(2,3-dichlorophenyl)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid is CCOc1cc(C(=O)N[C@@H](CC(=O)O)c2cccc(Cl)c2Cl)nn1-c1ccccc1F.
What is the InChIKey of (3S)-3-(2,3-dichlorophenyl)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid?
The InChIKey is AZBCAQVEJLSXKO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H18Cl2FN3O4/c1-2-31-18-10-16(26-27(18)17-9-4-3-8-14(17)24)21(30)25-15(11-19(28)29)12-6-5-7-13(22)20(12)23/h3-10,15H,2,11H2,1H3,(H,25,30)(H,28,29)/t15-/m0/s1.
What are the key properties of (3S)-3-(2,3-dichlorophenyl)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid?
(3S)-3-(2,3-dichlorophenyl)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid has a molecular weight of 466.30 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,3-dichlorophenyl)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 90093749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).