2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid

C19H18N4O6 — CID 120696273

About 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid

2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid (PubChem CID 120696273) has the molecular formula C19H18N4O6 and a molecular weight of 398.38 g/mol. Its IUPAC name is 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
• PubChem CID: 120696273
• Molecular Formula: C19H18N4O6
• Molecular Weight: 398.38 g/mol
• Exact Mass: 398.12
• IUPAC Name: 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
• SMILES: CC(C)(C(=O)O)n1cc(NC(=O)c2ncoc2-c2ccc3c(c2)OCCO3)cn1
• InChI: InChI=1S/C19H18N4O6/c1-19(2,18(25)26)23-9-12(8-21-23)22-17(24)15-16(29-10-20-15)11-3-4-13-14(7-11)28-6-5-27-13/h3-4,7-10H,5-6H2,1-2H3,(H,22,24)(H,25,26)
• InChIKey: BAFWKGLEMSXDQA-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 128.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.38
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid (CID 120696273) is 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)n1cc(NC(=O)c2ncoc2-c2ccc3c(c2)OCCO3)cn1.

What is the InChIKey of 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?

The InChIKey is BAFWKGLEMSXDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6/c1-19(2,18(25)26)23-9-12(8-21-23)22-17(24)15-16(29-10-20-15)11-3-4-13-14(7-11)28-6-5-27-13/h3-4,7-10H,5-6H2,1-2H3,(H,22,24)(H,25,26).

What are the key properties of 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?

2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 398.38 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 120696273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).