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

C18H11IN4O3 — CID 1113030

IUPAC2-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2cc(-c3ccc(I)cc3)[nH]n12
InChIInChI=1S/C18H11IN4O3/c19-13-5-1-12(2-6-13)16-9-17-20-15(10-18(24)22(17)21-16)11-3-7-14(8-4-11)23(25)26/h1-10,21H
InChIKeyNQAGRKXZHCETLY-UHFFFAOYSA-N
MW458.22 g/mol
LogP3.87
Rot. Bonds3

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

2-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 1113030) has the molecular formula C18H11IN4O3 and a molecular weight of 458.22 g/mol. Its IUPAC name is 2-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID1113030
Molecular FormulaC18H11IN4O3
Molecular Weight458.22 g/mol
Exact Mass457.99
IUPAC Name2-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2cc(-c3ccc(I)cc3)[nH]n12
InChIInChI=1S/C18H11IN4O3/c19-13-5-1-12(2-6-13)16-9-17-20-15(10-18(24)22(17)21-16)11-3-7-14(8-4-11)23(25)26/h1-10,21H
InChIKeyNQAGRKXZHCETLY-UHFFFAOYSA-N
XLogP3.87
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.22
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 1113030) is 2-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2cc(-c3ccc(I)cc3)[nH]n12.
What is the InChIKey of 2-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is NQAGRKXZHCETLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11IN4O3/c19-13-5-1-12(2-6-13)16-9-17-20-15(10-18(24)22(17)21-16)11-3-7-14(8-4-11)23(25)26/h1-10,21H.
What are the key properties of 2-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 458.22 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 1113030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).