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

C24H21ClN4O5 — CID 19459474

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

5-[(2-chloro-5-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]furan-2-carboxamide (PubChem CID 19459474) has the molecular formula C24H21ClN4O5 and a molecular weight of 480.91 g/mol. Its IUPAC name is 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]furan-2-carboxamide
• PubChem CID: 19459474
• Molecular Formula: C24H21ClN4O5
• Molecular Weight: 480.91 g/mol
• Exact Mass: 480.12
• IUPAC Name: 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]furan-2-carboxamide
• SMILES: Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)o1
• InChI: InChI=1S/C24H21ClN4O5/c1-15-20(16(2)28(27-15)17-6-4-3-5-7-17)13-26-24(30)22-11-9-19(34-22)14-33-23-12-18(29(31)32)8-10-21(23)25/h3-12H,13-14H2,1-2H3,(H,26,30)
• InChIKey: HNDWTNPDUVWPOJ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 112.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.91
LogP ≤ 5	5.15
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 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]furan-2-carboxamide?

The IUPAC name of 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]furan-2-carboxamide (CID 19459474) is 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]furan-2-carboxamide is Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)o1.

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

The InChIKey is HNDWTNPDUVWPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O5/c1-15-20(16(2)28(27-15)17-6-4-3-5-7-17)13-26-24(30)22-11-9-19(34-22)14-33-23-12-18(29(31)32)8-10-21(23)25/h3-12H,13-14H2,1-2H3,(H,26,30).

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

5-[(2-chloro-5-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]furan-2-carboxamide has a molecular weight of 480.91 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 19459474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).