N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide

C23H22N6O4 — CID 19283265

About N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide

N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19283265) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19283265
• Molecular Formula: C23H22N6O4
• Molecular Weight: 446.47 g/mol
• Exact Mass: 446.17
• IUPAC Name: N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
• SMILES: Cc1cc([N+](=O)[O-])nn1CCNC(=O)c1ccn(COc2ccc(-c3ccccc3)cc2)n1
• InChI: InChI=1S/C23H22N6O4/c1-17-15-22(29(31)32)26-28(17)14-12-24-23(30)21-11-13-27(25-21)16-33-20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-11,13,15H,12,14,16H2,1H3,(H,24,30)
• InChIKey: NRGCGNCWGJGMDZ-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 117.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.47
LogP ≤ 5	3.43
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 N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide (CID 19283265) is N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide is Cc1cc([N+](=O)[O-])nn1CCNC(=O)c1ccn(COc2ccc(-c3ccccc3)cc2)n1.

What is the InChIKey of N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide?

The InChIKey is NRGCGNCWGJGMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4/c1-17-15-22(29(31)32)26-28(17)14-12-24-23(30)21-11-13-27(25-21)16-33-20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-11,13,15H,12,14,16H2,1H3,(H,24,30).

What are the key properties of N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide?

N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 446.47 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19283265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).