N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide

C26H22Cl2N4O4 — CID 19411916

About N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide

N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide (PubChem CID 19411916) has the molecular formula C26H22Cl2N4O4 and a molecular weight of 525.39 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide
• PubChem CID: 19411916
• Molecular Formula: C26H22Cl2N4O4
• Molecular Weight: 525.39 g/mol
• Exact Mass: 524.10
• IUPAC Name: N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide
• SMILES: Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cccc(COc2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C26H22Cl2N4O4/c1-16-25(17(2)31(30-16)14-18-6-11-23(27)24(28)13-18)29-26(33)20-5-3-4-19(12-20)15-36-22-9-7-21(8-10-22)32(34)35/h3-13H,14-15H2,1-2H3,(H,29,33)
• InChIKey: NXRJLMILWQOEHI-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.39
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide?

The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide (CID 19411916) is N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide.

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

The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide is Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cccc(COc2ccc([N+](=O)[O-])cc2)c1.

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

The InChIKey is NXRJLMILWQOEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N4O4/c1-16-25(17(2)31(30-16)14-18-6-11-23(27)24(28)13-18)29-26(33)20-5-3-4-19(12-20)15-36-22-9-7-21(8-10-22)32(34)35/h3-13H,14-15H2,1-2H3,(H,29,33).

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

N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide has a molecular weight of 525.39 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide is sourced from PubChem (CID 19411916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).