N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide

C24H17Cl3N4O5 — CID 19270068

About N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide

N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19270068) has the molecular formula C24H17Cl3N4O5 and a molecular weight of 547.78 g/mol. Its IUPAC name is N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19270068
• Molecular Formula: C24H17Cl3N4O5
• Molecular Weight: 547.78 g/mol
• Exact Mass: 546.03
• IUPAC Name: N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide
• SMILES: Cc1cc(Cl)ccc1Oc1cc(NC(=O)c2ccn(COc3c(Cl)cccc3Cl)n2)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H17Cl3N4O5/c1-14-9-15(25)5-6-22(14)36-18-11-16(10-17(12-18)31(33)34)28-24(32)21-7-8-30(29-21)13-35-23-19(26)3-2-4-20(23)27/h2-12H,13H2,1H3,(H,28,32)
• InChIKey: QETZREMVWVIJNQ-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 108.52 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	547.78
LogP ≤ 5	7.14
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-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide (CID 19270068) is N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide is Cc1cc(Cl)ccc1Oc1cc(NC(=O)c2ccn(COc3c(Cl)cccc3Cl)n2)cc([N+](=O)[O-])c1.

What is the InChIKey of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide?

The InChIKey is QETZREMVWVIJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl3N4O5/c1-14-9-15(25)5-6-22(14)36-18-11-16(10-17(12-18)31(33)34)28-24(32)21-7-8-30(29-21)13-35-23-19(26)3-2-4-20(23)27/h2-12H,13H2,1H3,(H,28,32).

What are the key properties of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide?

N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 547.78 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19270068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).