1-[(2,6-dichlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide

C26H22Cl2N4O5 — CID 19269934

About 1-[(2,6-dichlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide

1-[(2,6-dichlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide (PubChem CID 19269934) has the molecular formula C26H22Cl2N4O5 and a molecular weight of 541.39 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2,6-dichlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
• PubChem CID: 19269934
• Molecular Formula: C26H22Cl2N4O5
• Molecular Weight: 541.39 g/mol
• Exact Mass: 540.10
• IUPAC Name: 1-[(2,6-dichlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
• SMILES: Cc1cc(C)c(C)c(Oc2cc(NC(=O)c3ccn(COc4c(Cl)cccc4Cl)n3)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C26H22Cl2N4O5/c1-15-9-16(2)17(3)24(10-15)37-20-12-18(11-19(13-20)32(34)35)29-26(33)23-7-8-31(30-23)14-36-25-21(27)5-4-6-22(25)28/h4-13H,14H2,1-3H3,(H,29,33)
• InChIKey: PQVRHGFTVJXQCP-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 108.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.39
LogP ≤ 5	7.10
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 1-[(2,6-dichlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(2,6-dichlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide (CID 19269934) is 1-[(2,6-dichlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[(2,6-dichlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[(2,6-dichlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide is Cc1cc(C)c(C)c(Oc2cc(NC(=O)c3ccn(COc4c(Cl)cccc4Cl)n3)cc([N+](=O)[O-])c2)c1.

What is the InChIKey of 1-[(2,6-dichlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide?

The InChIKey is PQVRHGFTVJXQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N4O5/c1-15-9-16(2)17(3)24(10-15)37-20-12-18(11-19(13-20)32(34)35)29-26(33)23-7-8-31(30-23)14-36-25-21(27)5-4-6-22(25)28/h4-13H,14H2,1-3H3,(H,29,33).

What are the key properties of 1-[(2,6-dichlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide?

1-[(2,6-dichlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide has a molecular weight of 541.39 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,6-dichlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19269934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).