[1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate

C₁₂H₂₀N₄O₃ — CID 62114107

About [1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate

[1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate (PubChem CID 62114107) has the molecular formula C₁₂H₂₀N₄O₃ and a molecular weight of 268.32 g/mol. Its IUPAC name is [1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate.

Molecular Properties

• Compound Name: [1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate
• PubChem CID: 62114107
• Molecular Formula: C₁₂H₂₀N₄O₃
• Molecular Weight: 268.32 g/mol
• Exact Mass: 268.15
• IUPAC Name: [1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate
• SMILES: CCC(C)NC(=O)C(C)OC(=O)Cn1ccc(N)n1
• InChI: InChI=1S/C12H20N4O3/c1-4-8(2)14-12(18)9(3)19-11(17)7-16-6-5-10(13)15-16/h5-6,8-9H,4,7H2,1-3H3,(H2,13,15)(H,14,18)
• InChIKey: OYKJJCVQDUBKQY-UHFFFAOYSA-N
• XLogP: 0.31
• TPSA: 99.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	268.32
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate?

The IUPAC name of [1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate (CID 62114107) is [1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate.

What is the SMILES notation for [1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate?

The canonical SMILES for [1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate is CCC(C)NC(=O)C(C)OC(=O)Cn1ccc(N)n1.

What is the InChIKey of [1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate?

The InChIKey is OYKJJCVQDUBKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-4-8(2)14-12(18)9(3)19-11(17)7-16-6-5-10(13)15-16/h5-6,8-9H,4,7H2,1-3H3,(H2,13,15)(H,14,18).

What are the key properties of [1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate?

[1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate has a molecular weight of 268.32 g/mol, XLogP of 0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-(3-aminopyrazol-1-yl)acetate is sourced from PubChem (CID 62114107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 62114107 — identifiers, structure, computed properties (public domain)

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