3-(2,3-dimethylphenyl)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]propanoic acid

C22H22FN3O4 — CID 53341352

IUPAC3-(2,3-dimethylphenyl)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]propanoic acid
SMILESCOc1cc(C(=O)NC(CC(=O)O)c2cccc(C)c2C)nn1-c1ccccc1F
InChIInChI=1S/C22H22FN3O4/c1-13-7-6-8-15(14(13)2)17(12-21(27)28)24-22(29)18-11-20(30-3)26(25-18)19-10-5-4-9-16(19)23/h4-11,17H,12H2,1-3H3,(H,24,29)(H,27,28)
InChIKeyOLFMCFRVEDCXDH-UHFFFAOYSA-N
MW411.43 g/mol
LogP3.58
Rot. Bonds7

About 3-(2,3-dimethylphenyl)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]propanoic acid

3-(2,3-dimethylphenyl)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]propanoic acid (PubChem CID 53341352) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]propanoic acid
PubChem CID53341352
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name3-(2,3-dimethylphenyl)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]propanoic acid
SMILESCOc1cc(C(=O)NC(CC(=O)O)c2cccc(C)c2C)nn1-c1ccccc1F
InChIInChI=1S/C22H22FN3O4/c1-13-7-6-8-15(14(13)2)17(12-21(27)28)24-22(29)18-11-20(30-3)26(25-18)19-10-5-4-9-16(19)23/h4-11,17H,12H2,1-3H3,(H,24,29)(H,27,28)
InChIKeyOLFMCFRVEDCXDH-UHFFFAOYSA-N
XLogP3.58
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenyl)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(2,3-dimethylphenyl)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]propanoic acid (CID 53341352) is 3-(2,3-dimethylphenyl)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(2,3-dimethylphenyl)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(2,3-dimethylphenyl)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]propanoic acid is COc1cc(C(=O)NC(CC(=O)O)c2cccc(C)c2C)nn1-c1ccccc1F.
What is the InChIKey of 3-(2,3-dimethylphenyl)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]propanoic acid?
The InChIKey is OLFMCFRVEDCXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-13-7-6-8-15(14(13)2)17(12-21(27)28)24-22(29)18-11-20(30-3)26(25-18)19-10-5-4-9-16(19)23/h4-11,17H,12H2,1-3H3,(H,24,29)(H,27,28).
What are the key properties of 3-(2,3-dimethylphenyl)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]propanoic acid?
3-(2,3-dimethylphenyl)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]propanoic acid has a molecular weight of 411.43 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)-3-[[1-(2-fluorophenyl)-5-methoxypyrazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 53341352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).