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

C19H19ClN4O5 — CID 19332951

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

N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19332951) has the molecular formula C19H19ClN4O5 and a molecular weight of 418.84 g/mol. Its IUPAC name is N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19332951
• Molecular Formula: C19H19ClN4O5
• Molecular Weight: 418.84 g/mol
• Exact Mass: 418.10
• IUPAC Name: N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
• SMILES: CCn1cc(Cl)c(CNC(=O)c2ccc(COc3ccc([N+](=O)[O-])c(C)c3)o2)n1
• InChI: InChI=1S/C19H19ClN4O5/c1-3-23-10-15(20)16(22-23)9-21-19(25)18-7-5-14(29-18)11-28-13-4-6-17(24(26)27)12(2)8-13/h4-8,10H,3,9,11H2,1-2H3,(H,21,25)
• InChIKey: NTHBGBHVWCVFPJ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 112.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.84
LogP ≤ 5	3.88
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-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide (CID 19332951) is N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide is CCn1cc(Cl)c(CNC(=O)c2ccc(COc3ccc([N+](=O)[O-])c(C)c3)o2)n1.

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

The InChIKey is NTHBGBHVWCVFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O5/c1-3-23-10-15(20)16(22-23)9-21-19(25)18-7-5-14(29-18)11-28-13-4-6-17(24(26)27)12(2)8-13/h4-8,10H,3,9,11H2,1-2H3,(H,21,25).

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

N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 418.84 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19332951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).