1-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide

C21H15Cl3N6O4 — CID 19276880

About 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide

1-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide (PubChem CID 19276880) has the molecular formula C21H15Cl3N6O4 and a molecular weight of 521.75 g/mol. Its IUPAC name is 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
• PubChem CID: 19276880
• Molecular Formula: C21H15Cl3N6O4
• Molecular Weight: 521.75 g/mol
• Exact Mass: 520.02
• IUPAC Name: 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1ccn(Cc2c(Cl)cccc2Cl)n1)c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1
• InChI: InChI=1S/C21H15Cl3N6O4/c22-15-2-1-3-16(23)14(15)11-28-9-7-20(27-28)25-21(31)18-6-8-29(26-18)12-34-19-5-4-13(30(32)33)10-17(19)24/h1-10H,11-12H2,(H,25,27,31)
• InChIKey: PMYFVRQMZSJSSA-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 117.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.75
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide (CID 19276880) is 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide.

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

The canonical SMILES for 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide is O=C(Nc1ccn(Cc2c(Cl)cccc2Cl)n1)c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1.

What is the InChIKey of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide?

The InChIKey is PMYFVRQMZSJSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3N6O4/c22-15-2-1-3-16(23)14(15)11-28-9-7-20(27-28)25-21(31)18-6-8-29(26-18)12-34-19-5-4-13(30(32)33)10-17(19)24/h1-10H,11-12H2,(H,25,27,31).

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

1-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide has a molecular weight of 521.75 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19276880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).