N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide

C21H24N4O5 — CID 19462856

About N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide

N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19462856) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19462856
• Molecular Formula: C21H24N4O5
• Molecular Weight: 412.45 g/mol
• Exact Mass: 412.17
• IUPAC Name: N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
• SMILES: CCn1cc(C(C)NC(=O)c2ccc(COc3ccc(C)cc3[N+](=O)[O-])o2)c(C)n1
• InChI: InChI=1S/C21H24N4O5/c1-5-24-11-17(15(4)23-24)14(3)22-21(26)20-9-7-16(30-20)12-29-19-8-6-13(2)10-18(19)25(27)28/h6-11,14H,5,12H2,1-4H3,(H,22,26)
• InChIKey: UTHCBWZZSPAWKR-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 112.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.45
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-ethyl-3-methylpyrazol-4-yl)ethyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide (CID 19462856) is N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide is CCn1cc(C(C)NC(=O)c2ccc(COc3ccc(C)cc3[N+](=O)[O-])o2)c(C)n1.

What is the InChIKey of N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?

The InChIKey is UTHCBWZZSPAWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-5-24-11-17(15(4)23-24)14(3)22-21(26)20-9-7-16(30-20)12-29-19-8-6-13(2)10-18(19)25(27)28/h6-11,14H,5,12H2,1-4H3,(H,22,26).

What are the key properties of N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?

N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 412.45 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19462856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).