3-(4-fluoro-2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid

C20H18FN3O4 — CID 90093952

About 3-(4-fluoro-2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid

3-(4-fluoro-2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid (PubChem CID 90093952) has the molecular formula C20H18FN3O4 and a molecular weight of 383.38 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(4-fluoro-2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
• PubChem CID: 90093952
• Molecular Formula: C20H18FN3O4
• Molecular Weight: 383.38 g/mol
• Exact Mass: 383.13
• IUPAC Name: 3-(4-fluoro-2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid
• SMILES: Cc1cc(F)ccc1C(CC(=O)O)NC(=O)c1cc(=O)n(-c2ccccc2)[nH]1
• InChI: InChI=1S/C20H18FN3O4/c1-12-9-13(21)7-8-15(12)16(11-19(26)27)22-20(28)17-10-18(25)24(23-17)14-5-3-2-4-6-14/h2-10,16,23H,11H2,1H3,(H,22,28)(H,26,27)
• InChIKey: LRODOYOOSGBSBE-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 104.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.38
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid?

The IUPAC name of 3-(4-fluoro-2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid (CID 90093952) is 3-(4-fluoro-2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid.

What is the SMILES notation for 3-(4-fluoro-2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid?

The canonical SMILES for 3-(4-fluoro-2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid is Cc1cc(F)ccc1C(CC(=O)O)NC(=O)c1cc(=O)n(-c2ccccc2)[nH]1.

What is the InChIKey of 3-(4-fluoro-2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid?

The InChIKey is LRODOYOOSGBSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4/c1-12-9-13(21)7-8-15(12)16(11-19(26)27)22-20(28)17-10-18(25)24(23-17)14-5-3-2-4-6-14/h2-10,16,23H,11H2,1H3,(H,22,28)(H,26,27).

What are the key properties of 3-(4-fluoro-2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid?

3-(4-fluoro-2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid has a molecular weight of 383.38 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluoro-2-methylphenyl)-3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 90093952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).