5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one

C16H11F2N7O3 — CID 78881077

About 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one

5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 78881077) has the molecular formula C16H11F2N7O3 and a molecular weight of 387.31 g/mol. Its IUPAC name is 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 78881077
• Molecular Formula: C16H11F2N7O3
• Molecular Weight: 387.31 g/mol
• Exact Mass: 387.09
• IUPAC Name: 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: O=c1c2cnn(-c3ccccc3[N+](=O)[O-])c2ncn1Cc1nccn1C(F)F
• InChI: InChI=1S/C16H11F2N7O3/c17-16(18)23-6-5-19-13(23)8-22-9-20-14-10(15(22)26)7-21-24(14)11-3-1-2-4-12(11)25(27)28/h1-7,9,16H,8H2
• InChIKey: WKGMICDNSHOPNK-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 113.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.31
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 78881077) is 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cnn(-c3ccccc3[N+](=O)[O-])c2ncn1Cc1nccn1C(F)F.

What is the InChIKey of 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is WKGMICDNSHOPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N7O3/c17-16(18)23-6-5-19-13(23)8-22-9-20-14-10(15(22)26)7-21-24(14)11-3-1-2-4-12(11)25(27)28/h1-7,9,16H,8H2.

What are the key properties of 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?

5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 387.31 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 78881077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).