3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C19H9Cl2F3N4O3 — CID 130192952

About 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 130192952) has the molecular formula C19H9Cl2F3N4O3 and a molecular weight of 469.21 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 130192952
• Molecular Formula: C19H9Cl2F3N4O3
• Molecular Weight: 469.21 g/mol
• Exact Mass: 468.00
• IUPAC Name: 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
• SMILES: O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)c(Cl)c3)c(C(F)(F)F)[nH]n12
• InChI: InChI=1S/C19H9Cl2F3N4O3/c20-12-6-3-10(7-13(12)21)16-17(19(22,23)24)26-27-15(29)8-14(25-18(16)27)9-1-4-11(5-2-9)28(30)31/h1-8,26H
• InChIKey: AGKSXDZDLHSDKQ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 93.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.21
LogP ≤ 5	5.59
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 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 130192952) is 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)c(Cl)c3)c(C(F)(F)F)[nH]n12.

What is the InChIKey of 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The InChIKey is AGKSXDZDLHSDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9Cl2F3N4O3/c20-12-6-3-10(7-13(12)21)16-17(19(22,23)24)26-27-15(29)8-14(25-18(16)27)9-1-4-11(5-2-9)28(30)31/h1-8,26H.

What are the key properties of 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 469.21 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 130192952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).