5-(3-nitrophenyl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C19H11F3N4O3 — CID 2810974

About 5-(3-nitrophenyl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-(3-nitrophenyl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 2810974) has the molecular formula C19H11F3N4O3 and a molecular weight of 400.32 g/mol. Its IUPAC name is 5-(3-nitrophenyl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-(3-nitrophenyl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 2810974
• Molecular Formula: C19H11F3N4O3
• Molecular Weight: 400.32 g/mol
• Exact Mass: 400.08
• IUPAC Name: 5-(3-nitrophenyl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
• SMILES: O=c1cc(-c2cccc([N+](=O)[O-])c2)nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n12
• InChI: InChI=1S/C19H11F3N4O3/c20-19(21,22)17-16(11-5-2-1-3-6-11)18-23-14(10-15(27)25(18)24-17)12-7-4-8-13(9-12)26(28)29/h1-10,24H
• InChIKey: ZVFPZURJSMVIRT-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 93.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.32
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(3-nitrophenyl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 5-(3-nitrophenyl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 2810974) is 5-(3-nitrophenyl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 5-(3-nitrophenyl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 5-(3-nitrophenyl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(-c2cccc([N+](=O)[O-])c2)nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n12.

What is the InChIKey of 5-(3-nitrophenyl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The InChIKey is ZVFPZURJSMVIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N4O3/c20-19(21,22)17-16(11-5-2-1-3-6-11)18-23-14(10-15(27)25(18)24-17)12-7-4-8-13(9-12)26(28)29/h1-10,24H.

What are the key properties of 5-(3-nitrophenyl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

5-(3-nitrophenyl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 400.32 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-nitrophenyl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 2810974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).