N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide

C21H23N5O3 — CID 8840553

About N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide

N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide (PubChem CID 8840553) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide.

Molecular Properties

• Compound Name: N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
• PubChem CID: 8840553
• Molecular Formula: C21H23N5O3
• Molecular Weight: 393.45 g/mol
• Exact Mass: 393.18
• IUPAC Name: N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
• SMILES: N#Cc1c(N)n[nH]c1CCCNC(=O)COc1ccc2oc3c(c2c1)CCCC3
• InChI: InChI=1S/C21H23N5O3/c22-11-16-17(25-26-21(16)23)5-3-9-24-20(27)12-28-13-7-8-19-15(10-13)14-4-1-2-6-18(14)29-19/h7-8,10H,1-6,9,12H2,(H,24,27)(H3,23,25,26)
• InChIKey: ZNBLMJJJEKVLRJ-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 129.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.45
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide?

The IUPAC name of N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide (CID 8840553) is N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide.

What is the SMILES notation for N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide?

The canonical SMILES for N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide is N#Cc1c(N)n[nH]c1CCCNC(=O)COc1ccc2oc3c(c2c1)CCCC3.

What is the InChIKey of N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide?

The InChIKey is ZNBLMJJJEKVLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c22-11-16-17(25-26-21(16)23)5-3-9-24-20(27)12-28-13-7-8-19-15(10-13)14-4-1-2-6-18(14)29-19/h7-8,10H,1-6,9,12H2,(H,24,27)(H3,23,25,26).

What are the key properties of N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide?

N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide has a molecular weight of 393.45 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide is sourced from PubChem (CID 8840553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).