N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide

C25H22Cl2N4O5 — CID 19336014

About N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide

N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19336014) has the molecular formula C25H22Cl2N4O5 and a molecular weight of 529.38 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19336014
• Molecular Formula: C25H22Cl2N4O5
• Molecular Weight: 529.38 g/mol
• Exact Mass: 528.10
• IUPAC Name: N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1ccc(OCc2ccc(C(=O)Nc3c(C)nn(Cc4c(Cl)cccc4Cl)c3C)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H22Cl2N4O5/c1-14-7-9-22(21(11-14)31(33)34)35-13-17-8-10-23(36-17)25(32)28-24-15(2)29-30(16(24)3)12-18-19(26)5-4-6-20(18)27/h4-11H,12-13H2,1-3H3,(H,28,32)
• InChIKey: OQWLABMPQMDCMI-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 112.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.38
LogP ≤ 5	6.50
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-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide (CID 19336014) is N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide is Cc1ccc(OCc2ccc(C(=O)Nc3c(C)nn(Cc4c(Cl)cccc4Cl)c3C)o2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?

The InChIKey is OQWLABMPQMDCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4O5/c1-14-7-9-22(21(11-14)31(33)34)35-13-17-8-10-23(36-17)25(32)28-24-15(2)29-30(16(24)3)12-18-19(26)5-4-6-20(18)27/h4-11H,12-13H2,1-3H3,(H,28,32).

What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide?

N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 529.38 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19336014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).