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

C11H13F2N5O5 — CID 5014870

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

1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone (PubChem CID 5014870) has the molecular formula C11H13F2N5O5 and a molecular weight of 333.25 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone
• PubChem CID: 5014870
• Molecular Formula: C11H13F2N5O5
• Molecular Weight: 333.25 g/mol
• Exact Mass: 333.09
• IUPAC Name: 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone
• SMILES: COc1nn(CC(=O)N2N=C(C)CC2(O)C(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C11H13F2N5O5/c1-6-3-11(20,10(12)13)17(14-6)8(19)5-16-4-7(18(21)22)9(15-16)23-2/h4,10,20H,3,5H2,1-2H3
• InChIKey: MMVLZKQPEBYHMF-UHFFFAOYSA-N
• XLogP: 0.36
• TPSA: 123.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.25
LogP ≤ 5	0.36
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-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone?

The IUPAC name of 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone (CID 5014870) is 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone.

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

The canonical SMILES for 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone is COc1nn(CC(=O)N2N=C(C)CC2(O)C(F)F)cc1[N+](=O)[O-].

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

The InChIKey is MMVLZKQPEBYHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N5O5/c1-6-3-11(20,10(12)13)17(14-6)8(19)5-16-4-7(18(21)22)9(15-16)23-2/h4,10,20H,3,5H2,1-2H3.

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

1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone has a molecular weight of 333.25 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 5014870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).