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

C19H14N4O3 — CID 780981

IUPAC2-(2-methylphenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccccc1-c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(=O)n2[nH]1
InChIInChI=1S/C19H14N4O3/c1-12-4-2-3-5-15(12)17-10-18-20-16(11-19(24)22(18)21-17)13-6-8-14(9-7-13)23(25)26/h2-11,21H,1H3
InChIKeyWSTFGUABIJONQP-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.57
Rot. Bonds3

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

2-(2-methylphenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 780981) has the molecular formula C19H14N4O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 2-(2-methylphenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(2-methylphenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID780981
Molecular FormulaC19H14N4O3
Molecular Weight346.35 g/mol
Exact Mass346.11
IUPAC Name2-(2-methylphenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccccc1-c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(=O)n2[nH]1
InChIInChI=1S/C19H14N4O3/c1-12-4-2-3-5-15(12)17-10-18-20-16(11-19(24)22(18)21-17)13-6-8-14(9-7-13)23(25)26/h2-11,21H,1H3
InChIKeyWSTFGUABIJONQP-UHFFFAOYSA-N
XLogP3.57
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.57
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-(2-methylphenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(2-methylphenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 780981) is 2-(2-methylphenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(2-methylphenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(2-methylphenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1ccccc1-c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(=O)n2[nH]1.
What is the InChIKey of 2-(2-methylphenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is WSTFGUABIJONQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3/c1-12-4-2-3-5-15(12)17-10-18-20-16(11-19(24)22(18)21-17)13-6-8-14(9-7-13)23(25)26/h2-11,21H,1H3.
What are the key properties of 2-(2-methylphenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-(2-methylphenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 346.35 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 780981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).