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

C25H23ClN4O5 — CID 19395994

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

N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19395994) has the molecular formula C25H23ClN4O5 and a molecular weight of 494.94 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19395994
• Molecular Formula: C25H23ClN4O5
• Molecular Weight: 494.94 g/mol
• Exact Mass: 494.14
• IUPAC Name: N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1ccc(OCc2ccc(C(=O)Nc3c(C)nn(Cc4cccc(Cl)c4)c3C)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H23ClN4O5/c1-15-7-9-22(21(11-15)30(32)33)34-14-20-8-10-23(35-20)25(31)27-24-16(2)28-29(17(24)3)13-18-5-4-6-19(26)12-18/h4-12H,13-14H2,1-3H3,(H,27,31)
• InChIKey: BRJZUWYAPSQPGS-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 112.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.94
LogP ≤ 5	5.84
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-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide (CID 19395994) is N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide is Cc1ccc(OCc2ccc(C(=O)Nc3c(C)nn(Cc4cccc(Cl)c4)c3C)o2)c([N+](=O)[O-])c1.

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

The InChIKey is BRJZUWYAPSQPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O5/c1-15-7-9-22(21(11-15)30(32)33)34-14-20-8-10-23(35-20)25(31)27-24-16(2)28-29(17(24)3)13-18-5-4-6-19(26)12-18/h4-12H,13-14H2,1-3H3,(H,27,31).

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

N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 494.94 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19395994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).