3-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid

C19H21FN4O4 — CID 162630892

About 3-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid

3-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 162630892) has the molecular formula C19H21FN4O4 and a molecular weight of 388.40 g/mol. Its IUPAC name is 3-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
• PubChem CID: 162630892
• Molecular Formula: C19H21FN4O4
• Molecular Weight: 388.40 g/mol
• Exact Mass: 388.15
• IUPAC Name: 3-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
• SMILES: COc1cc(-c2onc(NC(C)Cn3nc(C)cc3C)c2C(=O)O)ccc1F
• InChI: InChI=1S/C19H21FN4O4/c1-10-7-12(3)24(22-10)9-11(2)21-18-16(19(25)26)17(28-23-18)13-5-6-14(20)15(8-13)27-4/h5-8,11H,9H2,1-4H3,(H,21,23)(H,25,26)
• InChIKey: TVLIYCMUVAZDCF-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 102.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.40
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?

The IUPAC name of 3-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid (CID 162630892) is 3-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid.

What is the SMILES notation for 3-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?

The canonical SMILES for 3-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid is COc1cc(-c2onc(NC(C)Cn3nc(C)cc3C)c2C(=O)O)ccc1F.

What is the InChIKey of 3-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?

The InChIKey is TVLIYCMUVAZDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O4/c1-10-7-12(3)24(22-10)9-11(2)21-18-16(19(25)26)17(28-23-18)13-5-6-14(20)15(8-13)27-4/h5-8,11H,9H2,1-4H3,(H,21,23)(H,25,26).

What are the key properties of 3-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?

3-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 388.40 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 162630892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).