N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

C25H22N4O5 — CID 19509733

About N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 19509733) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• PubChem CID: 19509733
• Molecular Formula: C25H22N4O5
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.16
• IUPAC Name: N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• SMILES: COc1cccc(-c2cc(C(=O)Nc3cc(Oc4cc(C)cc(C)c4)cc([N+](=O)[O-])c3)[nH]n2)c1
• InChI: InChI=1S/C25H22N4O5/c1-15-7-16(2)9-21(8-15)34-22-12-18(11-19(13-22)29(31)32)26-25(30)24-14-23(27-28-24)17-5-4-6-20(10-17)33-3/h4-14H,1-3H3,(H,26,30)(H,27,28)
• InChIKey: YRLXANWAEAXXQZ-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 119.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(3,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide?

The IUPAC name of N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide (CID 19509733) is N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide.

What is the SMILES notation for N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide?

The canonical SMILES for N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide is COc1cccc(-c2cc(C(=O)Nc3cc(Oc4cc(C)cc(C)c4)cc([N+](=O)[O-])c3)[nH]n2)c1.

What is the InChIKey of N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide?

The InChIKey is YRLXANWAEAXXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-15-7-16(2)9-21(8-15)34-22-12-18(11-19(13-22)29(31)32)26-25(30)24-14-23(27-28-24)17-5-4-6-20(10-17)33-3/h4-14H,1-3H3,(H,26,30)(H,27,28).

What are the key properties of N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide?

N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 458.47 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19509733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).