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

C12H15F2N5O4 — CID 17021298

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

1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one (PubChem CID 17021298) has the molecular formula C12H15F2N5O4 and a molecular weight of 331.28 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one
• PubChem CID: 17021298
• Molecular Formula: C12H15F2N5O4
• Molecular Weight: 331.28 g/mol
• Exact Mass: 331.11
• IUPAC Name: 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one
• SMILES: CC1=NN(C(=O)C(C)(C)n2cc([N+](=O)[O-])cn2)C(O)(C(F)F)C1
• InChI: InChI=1S/C12H15F2N5O4/c1-7-4-12(21,9(13)14)18(16-7)10(20)11(2,3)17-6-8(5-15-17)19(22)23/h5-6,9,21H,4H2,1-3H3
• InChIKey: BUAWJPULXIFIDE-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 113.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.28
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methyl-2-(4-nitropyrazol-1-yl)propan-1-one?

The IUPAC name of 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one (CID 17021298) is 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one.

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

The canonical SMILES for 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one is CC1=NN(C(=O)C(C)(C)n2cc([N+](=O)[O-])cn2)C(O)(C(F)F)C1.

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

The InChIKey is BUAWJPULXIFIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N5O4/c1-7-4-12(21,9(13)14)18(16-7)10(20)11(2,3)17-6-8(5-15-17)19(22)23/h5-6,9,21H,4H2,1-3H3.

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

1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 331.28 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 17021298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).