5-methyl-N-[3-(3-methyl-5-propan-2-ylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide

C33H30N4O4 — CID 3959111

About 5-methyl-N-[3-(3-methyl-5-propan-2-ylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide

5-methyl-N-[3-(3-methyl-5-propan-2-ylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide (PubChem CID 3959111) has the molecular formula C33H30N4O4 and a molecular weight of 546.63 g/mol. Its IUPAC name is 5-methyl-N-[3-(3-methyl-5-propan-2-ylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-N-[3-(3-methyl-5-propan-2-ylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide
• PubChem CID: 3959111
• Molecular Formula: C33H30N4O4
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.23
• IUPAC Name: 5-methyl-N-[3-(3-methyl-5-propan-2-ylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide
• SMILES: Cc1cc(Oc2cc(NC(=O)c3c(-c4ccccc4)nn(-c4ccccc4)c3C)cc([N+](=O)[O-])c2)cc(C(C)C)c1
• InChI: InChI=1S/C33H30N4O4/c1-21(2)25-15-22(3)16-29(17-25)41-30-19-26(18-28(20-30)37(39)40)34-33(38)31-23(4)36(27-13-9-6-10-14-27)35-32(31)24-11-7-5-8-12-24/h5-21H,1-4H3,(H,34,38)
• InChIKey: IIZYGXCACAKVHU-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
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 5-methyl-N-[3-(3-methyl-5-propan-2-ylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide?

The IUPAC name of 5-methyl-N-[3-(3-methyl-5-propan-2-ylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide (CID 3959111) is 5-methyl-N-[3-(3-methyl-5-propan-2-ylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide.

What is the SMILES notation for 5-methyl-N-[3-(3-methyl-5-propan-2-ylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide?

The canonical SMILES for 5-methyl-N-[3-(3-methyl-5-propan-2-ylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide is Cc1cc(Oc2cc(NC(=O)c3c(-c4ccccc4)nn(-c4ccccc4)c3C)cc([N+](=O)[O-])c2)cc(C(C)C)c1.

What is the InChIKey of 5-methyl-N-[3-(3-methyl-5-propan-2-ylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide?

The InChIKey is IIZYGXCACAKVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O4/c1-21(2)25-15-22(3)16-29(17-25)41-30-19-26(18-28(20-30)37(39)40)34-33(38)31-23(4)36(27-13-9-6-10-14-27)35-32(31)24-11-7-5-8-12-24/h5-21H,1-4H3,(H,34,38).

What are the key properties of 5-methyl-N-[3-(3-methyl-5-propan-2-ylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide?

5-methyl-N-[3-(3-methyl-5-propan-2-ylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide has a molecular weight of 546.63 g/mol, XLogP of 8.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[3-(3-methyl-5-propan-2-ylphenoxy)-5-nitrophenyl]-1,3-diphenylpyrazole-4-carboxamide is sourced from PubChem (CID 3959111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).