N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide

C21H20N6O5 — CID 19340087

About N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide

N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19340087) has the molecular formula C21H20N6O5 and a molecular weight of 436.43 g/mol. Its IUPAC name is N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19340087
• Molecular Formula: C21H20N6O5
• Molecular Weight: 436.43 g/mol
• Exact Mass: 436.15
• IUPAC Name: N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
• SMILES: CCn1cc(Cn2cc(NC(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4)o3)cn2)cn1
• InChI: InChI=1S/C21H20N6O5/c1-2-25-11-15(9-22-25)12-26-13-16(10-23-26)24-21(28)20-8-7-19(32-20)14-31-18-5-3-17(4-6-18)27(29)30/h3-11,13H,2,12,14H2,1H3,(H,24,28)
• InChIKey: AZSCZNKYRBMTHN-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 130.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.43
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide (CID 19340087) is N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide is CCn1cc(Cn2cc(NC(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4)o3)cn2)cn1.

What is the InChIKey of N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide?

The InChIKey is AZSCZNKYRBMTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O5/c1-2-25-11-15(9-22-25)12-26-13-16(10-23-26)24-21(28)20-8-7-19(32-20)14-31-18-5-3-17(4-6-18)27(29)30/h3-11,13H,2,12,14H2,1H3,(H,24,28).

What are the key properties of N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide?

N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 436.43 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19340087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).