[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

C19H22N6O4 — CID 46646058

About [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (PubChem CID 46646058) has the molecular formula C19H22N6O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.

Molecular Properties

• Compound Name: [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
• PubChem CID: 46646058
• Molecular Formula: C19H22N6O4
• Molecular Weight: 398.42 g/mol
• Exact Mass: 398.17
• IUPAC Name: [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
• SMILES: CC(OC(=O)CCn1nnc2ccccc2c1=O)C(=O)Nc1ccnn1C(C)C
• InChI: InChI=1S/C19H22N6O4/c1-12(2)25-16(8-10-20-25)21-18(27)13(3)29-17(26)9-11-24-19(28)14-6-4-5-7-15(14)22-23-24/h4-8,10,12-13H,9,11H2,1-3H3,(H,21,27)
• InChIKey: LGVGETRGBOOOEB-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 121.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.42
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?

The IUPAC name of [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (CID 46646058) is [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.

What is the SMILES notation for [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?

The canonical SMILES for [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is CC(OC(=O)CCn1nnc2ccccc2c1=O)C(=O)Nc1ccnn1C(C)C.

What is the InChIKey of [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?

The InChIKey is LGVGETRGBOOOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4/c1-12(2)25-16(8-10-20-25)21-18(27)13(3)29-17(26)9-11-24-19(28)14-6-4-5-7-15(14)22-23-24/h4-8,10,12-13H,9,11H2,1-3H3,(H,21,27).

What are the key properties of [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?

[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate has a molecular weight of 398.42 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is sourced from PubChem (CID 46646058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).