N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide

C23H18Cl2N4O5 — CID 19466120

About N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide

N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide (PubChem CID 19466120) has the molecular formula C23H18Cl2N4O5 and a molecular weight of 501.33 g/mol. Its IUPAC name is N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
• PubChem CID: 19466120
• Molecular Formula: C23H18Cl2N4O5
• Molecular Weight: 501.33 g/mol
• Exact Mass: 500.07
• IUPAC Name: N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
• SMILES: Cc1cc(C)n(Cc2ccc(C(=O)Nc3cc(Oc4ccc(Cl)cc4Cl)cc([N+](=O)[O-])c3)o2)n1
• InChI: InChI=1S/C23H18Cl2N4O5/c1-13-7-14(2)28(27-13)12-18-4-6-22(33-18)23(30)26-16-9-17(29(31)32)11-19(10-16)34-21-5-3-15(24)8-20(21)25/h3-11H,12H2,1-2H3,(H,26,30)
• InChIKey: DKUSLEJVRFLGJN-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 112.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.33
LogP ≤ 5	6.40
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-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide?

The IUPAC name of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide (CID 19466120) is N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide?

The canonical SMILES for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide is Cc1cc(C)n(Cc2ccc(C(=O)Nc3cc(Oc4ccc(Cl)cc4Cl)cc([N+](=O)[O-])c3)o2)n1.

What is the InChIKey of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide?

The InChIKey is DKUSLEJVRFLGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4O5/c1-13-7-14(2)28(27-13)12-18-4-6-22(33-18)23(30)26-16-9-17(29(31)32)11-19(10-16)34-21-5-3-15(24)8-20(21)25/h3-11H,12H2,1-2H3,(H,26,30).

What are the key properties of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide?

N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide has a molecular weight of 501.33 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 19466120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).