2-[[N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide

C21H30N8O — CID 111382963

About 2-[[N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide

2-[[N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide (PubChem CID 111382963) has the molecular formula C21H30N8O and a molecular weight of 410.53 g/mol. Its IUPAC name is 2-[[N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide.

Molecular Properties

• Compound Name: 2-[[N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
• PubChem CID: 111382963
• Molecular Formula: C21H30N8O
• Molecular Weight: 410.53 g/mol
• Exact Mass: 410.25
• IUPAC Name: 2-[[N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
• SMILES: C/N=C(/NCCCc1nn(-c2ccccc2)c(N)c1C#N)NCC(=O)NC(C)(C)C
• InChI: InChI=1S/C21H30N8O/c1-21(2,3)27-18(30)14-26-20(24-4)25-12-8-11-17-16(13-22)19(23)29(28-17)15-9-6-5-7-10-15/h5-7,9-10H,8,11-12,14,23H2,1-4H3,(H,27,30)(H2,24,25,26)
• InChIKey: QOBJIOIPKBMUPG-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 133.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.53
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide?

The IUPAC name of 2-[[N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide (CID 111382963) is 2-[[N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide.

What is the SMILES notation for 2-[[N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide?

The canonical SMILES for 2-[[N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide is C/N=C(/NCCCc1nn(-c2ccccc2)c(N)c1C#N)NCC(=O)NC(C)(C)C.

What is the InChIKey of 2-[[N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide?

The InChIKey is QOBJIOIPKBMUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8O/c1-21(2,3)27-18(30)14-26-20(24-4)25-12-8-11-17-16(13-22)19(23)29(28-17)15-9-6-5-7-10-15/h5-7,9-10H,8,11-12,14,23H2,1-4H3,(H,27,30)(H2,24,25,26).

What are the key properties of 2-[[N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide?

2-[[N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide has a molecular weight of 410.53 g/mol, XLogP of 1.34, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide is sourced from PubChem (CID 111382963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).