1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone

C11H12F3N5O5 — CID 1231879

About 1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone

1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone (PubChem CID 1231879) has the molecular formula C11H12F3N5O5 and a molecular weight of 351.24 g/mol. Its IUPAC name is 1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone
• PubChem CID: 1231879
• Molecular Formula: C11H12F3N5O5
• Molecular Weight: 351.24 g/mol
• Exact Mass: 351.08
• IUPAC Name: 1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone
• SMILES: COc1nn(CC(=O)N2N=C(C)C[C@]2(O)C(F)(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C11H12F3N5O5/c1-6-3-10(21,11(12,13)14)18(15-6)8(20)5-17-4-7(19(22)23)9(16-17)24-2/h4,21H,3,5H2,1-2H3/t10-/m0/s1
• InChIKey: ZJFHLLAXIBIYSQ-JTQLQIEISA-N
• XLogP: 0.66
• TPSA: 123.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.24
LogP ≤ 5	0.66
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-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone?

The IUPAC name of 1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone (CID 1231879) is 1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone.

What is the SMILES notation for 1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone?

The canonical SMILES for 1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone is COc1nn(CC(=O)N2N=C(C)C[C@]2(O)C(F)(F)F)cc1[N+](=O)[O-].

What is the InChIKey of 1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone?

The InChIKey is ZJFHLLAXIBIYSQ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12F3N5O5/c1-6-3-10(21,11(12,13)14)18(15-6)8(20)5-17-4-7(19(22)23)9(16-17)24-2/h4,21H,3,5H2,1-2H3/t10-/m0/s1.

What are the key properties of 1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone?

1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone has a molecular weight of 351.24 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 1231879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).