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

C25H18N4O3 — CID 2257445

IUPAC2-benzyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccccc3)c(Cc3ccccc3)[nH]n12
InChIInChI=1S/C25H18N4O3/c30-23-16-21(18-11-13-20(14-12-18)29(31)32)26-25-24(19-9-5-2-6-10-19)22(27-28(23)25)15-17-7-3-1-4-8-17/h1-14,16,27H,15H2
InChIKeyZYQBNZSSQTWUEM-UHFFFAOYSA-N
MW422.44 g/mol
LogP4.86
Rot. Bonds5

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

2-benzyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 2257445) has the molecular formula C25H18N4O3 and a molecular weight of 422.44 g/mol. Its IUPAC name is 2-benzyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-benzyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID2257445
Molecular FormulaC25H18N4O3
Molecular Weight422.44 g/mol
Exact Mass422.14
IUPAC Name2-benzyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccccc3)c(Cc3ccccc3)[nH]n12
InChIInChI=1S/C25H18N4O3/c30-23-16-21(18-11-13-20(14-12-18)29(31)32)26-25-24(19-9-5-2-6-10-19)22(27-28(23)25)15-17-7-3-1-4-8-17/h1-14,16,27H,15H2
InChIKeyZYQBNZSSQTWUEM-UHFFFAOYSA-N
XLogP4.86
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-benzyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-3-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 2257249
5-(3-nitrophenyl)-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 2810974
2-(2-methylphenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 780981
5-{4-nitrophenyl}-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 1051569
Cambridge id 5671353
CID 3764450
3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 130192819
3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 130192821
2-(4-Fluoro-phenyl)-5-(4-nitro-phenyl)-pyrazolo[1,5-a]pyrimidin-7-ol
CID 1081350
ethyl 4-methyl-4-[2-methyl-3-(4-nitrophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 137632739
ethyl 4-[2-methyl-3-(4-nitrophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 137652221
2-(4-Chloro-phenyl)-5-(4-nitro-phenyl)-pyrazolo[1,5-a]pyrimidin-7-ol
CID 1111658
3-(4-chlorophenyl)-2-methyl-5-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 1356071

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-benzyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 2257445) is 2-benzyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-benzyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-benzyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccccc3)c(Cc3ccccc3)[nH]n12.
What is the InChIKey of 2-benzyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ZYQBNZSSQTWUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O3/c30-23-16-21(18-11-13-20(14-12-18)29(31)32)26-25-24(19-9-5-2-6-10-19)22(27-28(23)25)15-17-7-3-1-4-8-17/h1-14,16,27H,15H2.
What are the key properties of 2-benzyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-benzyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 422.44 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 2257445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).