1-[(2,3-dichlorophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide

C24H18Cl2N4O5 — CID 19269637

About 1-[(2,3-dichlorophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide

1-[(2,3-dichlorophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide (PubChem CID 19269637) has the molecular formula C24H18Cl2N4O5 and a molecular weight of 513.34 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2,3-dichlorophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
• PubChem CID: 19269637
• Molecular Formula: C24H18Cl2N4O5
• Molecular Weight: 513.34 g/mol
• Exact Mass: 512.07
• IUPAC Name: 1-[(2,3-dichlorophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
• SMILES: Cc1cccc(Oc2cc(NC(=O)c3ccn(COc4cccc(Cl)c4Cl)n3)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C24H18Cl2N4O5/c1-15-4-2-5-18(10-15)35-19-12-16(11-17(13-19)30(32)33)27-24(31)21-8-9-29(28-21)14-34-22-7-3-6-20(25)23(22)26/h2-13H,14H2,1H3,(H,27,31)
• InChIKey: NRHQQIHFUAXERJ-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 108.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.34
LogP ≤ 5	6.49
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-[(2,3-dichlorophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(2,3-dichlorophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide (CID 19269637) is 1-[(2,3-dichlorophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[(2,3-dichlorophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[(2,3-dichlorophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide is Cc1cccc(Oc2cc(NC(=O)c3ccn(COc4cccc(Cl)c4Cl)n3)cc([N+](=O)[O-])c2)c1.

What is the InChIKey of 1-[(2,3-dichlorophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?

The InChIKey is NRHQQIHFUAXERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N4O5/c1-15-4-2-5-18(10-15)35-19-12-16(11-17(13-19)30(32)33)27-24(31)21-8-9-29(28-21)14-34-22-7-3-6-20(25)23(22)26/h2-13H,14H2,1H3,(H,27,31).

What are the key properties of 1-[(2,3-dichlorophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?

1-[(2,3-dichlorophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide has a molecular weight of 513.34 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,3-dichlorophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19269637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).