[1-[4-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]anilino]-1-oxopropan-2-yl] acetate

C22H20N4O4 — CID 10294637

About [1-[4-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]anilino]-1-oxopropan-2-yl] acetate

[1-[4-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]anilino]-1-oxopropan-2-yl] acetate (PubChem CID 10294637) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is [1-[4-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]anilino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[4-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]anilino]-1-oxopropan-2-yl] acetate
• PubChem CID: 10294637
• Molecular Formula: C22H20N4O4
• Molecular Weight: 404.43 g/mol
• Exact Mass: 404.15
• IUPAC Name: [1-[4-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]anilino]-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)OC(C)C(=O)Nc1ccc(-c2[nH]ncc2-c2nc3ccc(C)cc3o2)cc1
• InChI: InChI=1S/C22H20N4O4/c1-12-4-9-18-19(10-12)30-22(25-18)17-11-23-26-20(17)15-5-7-16(8-6-15)24-21(28)13(2)29-14(3)27/h4-11,13H,1-3H3,(H,23,26)(H,24,28)
• InChIKey: KTDPRQSTSAUUGP-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 110.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.43
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]anilino]-1-oxopropan-2-yl] acetate?

The IUPAC name of [1-[4-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]anilino]-1-oxopropan-2-yl] acetate (CID 10294637) is [1-[4-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]anilino]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [1-[4-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]anilino]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [1-[4-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]anilino]-1-oxopropan-2-yl] acetate is CC(=O)OC(C)C(=O)Nc1ccc(-c2[nH]ncc2-c2nc3ccc(C)cc3o2)cc1.

What is the InChIKey of [1-[4-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]anilino]-1-oxopropan-2-yl] acetate?

The InChIKey is KTDPRQSTSAUUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-12-4-9-18-19(10-12)30-22(25-18)17-11-23-26-20(17)15-5-7-16(8-6-15)24-21(28)13(2)29-14(3)27/h4-11,13H,1-3H3,(H,23,26)(H,24,28).

What are the key properties of [1-[4-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]anilino]-1-oxopropan-2-yl] acetate?

[1-[4-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]anilino]-1-oxopropan-2-yl] acetate has a molecular weight of 404.43 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]anilino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 10294637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).