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

C24H15ClN4O3 — CID 130192821

IUPAC3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(-c3ccccc3)[nH]n12
InChIInChI=1S/C24H15ClN4O3/c25-18-10-6-16(7-11-18)22-23(17-4-2-1-3-5-17)27-28-21(30)14-20(26-24(22)28)15-8-12-19(13-9-15)29(31)32/h1-14,27H
InChIKeyIBXYBDSSPPAVMZ-UHFFFAOYSA-N
MW442.86 g/mol
LogP5.59
Rot. Bonds4

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

3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 130192821) has the molecular formula C24H15ClN4O3 and a molecular weight of 442.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID130192821
Molecular FormulaC24H15ClN4O3
Molecular Weight442.86 g/mol
Exact Mass442.08
IUPAC Name3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(-c3ccccc3)[nH]n12
InChIInChI=1S/C24H15ClN4O3/c25-18-10-6-16(7-11-18)22-23(17-4-2-1-3-5-17)27-28-21(30)14-20(26-24(22)28)15-8-12-19(13-9-15)29(31)32/h1-14,27H
InChIKeyIBXYBDSSPPAVMZ-UHFFFAOYSA-N
XLogP5.59
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.86
LogP ≤ 55.59
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 130192821) is 3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(-c3ccccc3)[nH]n12.
What is the InChIKey of 3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is IBXYBDSSPPAVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN4O3/c25-18-10-6-16(7-11-18)22-23(17-4-2-1-3-5-17)27-28-21(30)14-20(26-24(22)28)15-8-12-19(13-9-15)29(31)32/h1-14,27H.
What are the key properties of 3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 442.86 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 130192821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).