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

C25H18N4O3 — CID 130192870

IUPAC2-methyl-5-(4-nitrophenyl)-3-(4-phenylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1[nH]n2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)nc2c1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H18N4O3/c1-16-24(20-9-7-18(8-10-20)17-5-3-2-4-6-17)25-26-22(15-23(30)28(25)27-16)19-11-13-21(14-12-19)29(31)32/h2-15,27H,1H3
InChIKeyPNELTXROCOLTLL-UHFFFAOYSA-N
MW422.44 g/mol
LogP5.24
Rot. Bonds4

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

2-methyl-5-(4-nitrophenyl)-3-(4-phenylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 130192870) has the molecular formula C25H18N4O3 and a molecular weight of 422.44 g/mol. Its IUPAC name is 2-methyl-5-(4-nitrophenyl)-3-(4-phenylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-methyl-5-(4-nitrophenyl)-3-(4-phenylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID130192870
Molecular FormulaC25H18N4O3
Molecular Weight422.44 g/mol
Exact Mass422.14
IUPAC Name2-methyl-5-(4-nitrophenyl)-3-(4-phenylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1[nH]n2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)nc2c1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H18N4O3/c1-16-24(20-9-7-18(8-10-20)17-5-3-2-4-6-17)25-26-22(15-23(30)28(25)27-16)19-11-13-21(14-12-19)29(31)32/h2-15,27H,1H3
InChIKeyPNELTXROCOLTLL-UHFFFAOYSA-N
XLogP5.24
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 55.24
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 2-methyl-5-(4-nitrophenyl)-3-(4-phenylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-methyl-5-(4-nitrophenyl)-3-(4-phenylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 130192870) is 2-methyl-5-(4-nitrophenyl)-3-(4-phenylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-methyl-5-(4-nitrophenyl)-3-(4-phenylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-methyl-5-(4-nitrophenyl)-3-(4-phenylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1[nH]n2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)nc2c1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-methyl-5-(4-nitrophenyl)-3-(4-phenylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is PNELTXROCOLTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O3/c1-16-24(20-9-7-18(8-10-20)17-5-3-2-4-6-17)25-26-22(15-23(30)28(25)27-16)19-11-13-21(14-12-19)29(31)32/h2-15,27H,1H3.
What are the key properties of 2-methyl-5-(4-nitrophenyl)-3-(4-phenylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-methyl-5-(4-nitrophenyl)-3-(4-phenylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 422.44 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-nitrophenyl)-3-(4-phenylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 130192870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).