N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide

C24H23F3N4O4 — CID 19523703

About N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide

N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide (PubChem CID 19523703) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
• PubChem CID: 19523703
• Molecular Formula: C24H23F3N4O4
• Molecular Weight: 488.47 g/mol
• Exact Mass: 488.17
• IUPAC Name: N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
• SMILES: Cc1cccc(Oc2cc(NC(=O)Cn3nc(C(F)(F)F)c4c3CCCCC4)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C24H23F3N4O4/c1-15-6-5-7-18(10-15)35-19-12-16(11-17(13-19)31(33)34)28-22(32)14-30-21-9-4-2-3-8-20(21)23(29-30)24(25,26)27/h5-7,10-13H,2-4,8-9,14H2,1H3,(H,28,32)
• InChIKey: XFUGASFHFQSMKH-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.47
LogP ≤ 5	5.82
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 N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?

The IUPAC name of N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide (CID 19523703) is N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?

The canonical SMILES for N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide is Cc1cccc(Oc2cc(NC(=O)Cn3nc(C(F)(F)F)c4c3CCCCC4)cc([N+](=O)[O-])c2)c1.

What is the InChIKey of N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?

The InChIKey is XFUGASFHFQSMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O4/c1-15-6-5-7-18(10-15)35-19-12-16(11-17(13-19)31(33)34)28-22(32)14-30-21-9-4-2-3-8-20(21)23(29-30)24(25,26)27/h5-7,10-13H,2-4,8-9,14H2,1H3,(H,28,32).

What are the key properties of N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?

N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide has a molecular weight of 488.47 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 19523703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).