(3S)-3-[[4-chloro-1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

C21H19ClFN3O4 — CID 71458887

IUPAC(3S)-3-[[4-chloro-1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCOc1c(Cl)c(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nn1-c1ccccc1F
InChIInChI=1S/C21H19ClFN3O4/c1-12-7-3-4-8-13(12)15(11-17(27)28)24-20(29)19-18(22)21(30-2)26(25-19)16-10-6-5-9-14(16)23/h3-10,15H,11H2,1-2H3,(H,24,29)(H,27,28)/t15-/m0/s1
InChIKeyHDBQZRQUOGDGFO-HNNXBMFYSA-N
MW431.85 g/mol
LogP3.93
Rot. Bonds7

About (3S)-3-[[4-chloro-1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

(3S)-3-[[4-chloro-1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 71458887) has the molecular formula C21H19ClFN3O4 and a molecular weight of 431.85 g/mol. Its IUPAC name is (3S)-3-[[4-chloro-1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[4-chloro-1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID71458887
Molecular FormulaC21H19ClFN3O4
Molecular Weight431.85 g/mol
Exact Mass431.10
IUPAC Name(3S)-3-[[4-chloro-1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCOc1c(Cl)c(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nn1-c1ccccc1F
InChIInChI=1S/C21H19ClFN3O4/c1-12-7-3-4-8-13(12)15(11-17(27)28)24-20(29)19-18(22)21(30-2)26(25-19)16-10-6-5-9-14(16)23/h3-10,15H,11H2,1-2H3,(H,24,29)(H,27,28)/t15-/m0/s1
InChIKeyHDBQZRQUOGDGFO-HNNXBMFYSA-N
XLogP3.93
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.85
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-3-{[1-(2-Fluoro-phenyl)-5-methoxy-1H-pyrazole-3-carbonyl]-amino}-3-(2-methyl-phenyl)-propionic acid
CID 53308743
(3s)-3-({[1-(2-Fluorophenyl)-5-{[(2r)-2-Hydroxy-3,3-Dimethylbutyl]oxy}-1h-Pyrazol-3-Yl]carbonyl}amino)-3-(2-Methylphenyl)propanoic Acid
CID 60182323
(3S)-3-[[1-(2-fluorophenyl)-5-[(2S)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 67362057
(S)-3-{[5-(3,3-Dimethyl-2-oxo-butoxy)-1-(2-fluoro-phenyl)-1H-pyrazole-3-carbonyl]-amino}-3-o-tolyl-propionic acid
CID 67362073
(3S)-3-[[5-ethoxy-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71449876
(3S)-3-[[5-(cyclopropylmethoxy)-1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71455231
(3S)-3-[[4-fluoro-1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71460700
(3S)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoate
CID 72200827
3-[[1-(2-Fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 53341276
3-[[1-(2-Fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(4-methoxy-2-methylphenyl)propanoic acid
CID 53341320
3-[[1-(2-Fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 53341321
3-(2,3-Dimethylphenyl)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]propanoic acid
CID 53341352

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-chloro-1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[4-chloro-1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (CID 71458887) is (3S)-3-[[4-chloro-1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[4-chloro-1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[4-chloro-1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is COc1c(Cl)c(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nn1-c1ccccc1F.
What is the InChIKey of (3S)-3-[[4-chloro-1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is HDBQZRQUOGDGFO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19ClFN3O4/c1-12-7-3-4-8-13(12)15(11-17(27)28)24-20(29)19-18(22)21(30-2)26(25-19)16-10-6-5-9-14(16)23/h3-10,15H,11H2,1-2H3,(H,24,29)(H,27,28)/t15-/m0/s1.
What are the key properties of (3S)-3-[[4-chloro-1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[[4-chloro-1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 431.85 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-chloro-1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 71458887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).