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

C20H15ClN4O3 — CID 130192986

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

3-[(4-chlorophenyl)methyl]-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 130192986) has the molecular formula C20H15ClN4O3 and a molecular weight of 394.82 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methyl]-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 130192986
• Molecular Formula: C20H15ClN4O3
• Molecular Weight: 394.82 g/mol
• Exact Mass: 394.08
• IUPAC Name: 3-[(4-chlorophenyl)methyl]-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
• SMILES: Cc1[nH]n2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)nc2c1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C20H15ClN4O3/c1-12-17(10-13-2-6-15(21)7-3-13)20-22-18(11-19(26)24(20)23-12)14-4-8-16(9-5-14)25(27)28/h2-9,11,23H,10H2,1H3
• InChIKey: AIRTTWPIWHXLNN-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 93.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.82
LogP ≤ 5	4.15
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-[(4-chlorophenyl)methyl]-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 130192986) is 3-[(4-chlorophenyl)methyl]-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

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

The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1[nH]n2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)nc2c1Cc1ccc(Cl)cc1.

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

The InChIKey is AIRTTWPIWHXLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O3/c1-12-17(10-13-2-6-15(21)7-3-13)20-22-18(11-19(26)24(20)23-12)14-4-8-16(9-5-14)25(27)28/h2-9,11,23H,10H2,1H3.

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

3-[(4-chlorophenyl)methyl]-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 394.82 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methyl]-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 130192986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).