2-amino-3-nitro-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C12H9N5O3 — CID 15313319

IUPAC2-amino-3-nitro-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESNc1[nH]n2c(=O)cc(-c3ccccc3)nc2c1[N+](=O)[O-]
InChIInChI=1S/C12H9N5O3/c13-11-10(17(19)20)12-14-8(6-9(18)16(12)15-11)7-4-2-1-3-5-7/h1-6,15H,13H2
InChIKeyMHLZJFZYGIIIQD-UHFFFAOYSA-N
MW271.24 g/mol
LogP1.18
Rot. Bonds2

About 2-amino-3-nitro-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-amino-3-nitro-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 15313319) has the molecular formula C12H9N5O3 and a molecular weight of 271.24 g/mol. Its IUPAC name is 2-amino-3-nitro-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-amino-3-nitro-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID15313319
Molecular FormulaC12H9N5O3
Molecular Weight271.24 g/mol
Exact Mass271.07
IUPAC Name2-amino-3-nitro-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESNc1[nH]n2c(=O)cc(-c3ccccc3)nc2c1[N+](=O)[O-]
InChIInChI=1S/C12H9N5O3/c13-11-10(17(19)20)12-14-8(6-9(18)16(12)15-11)7-4-2-1-3-5-7/h1-6,15H,13H2
InChIKeyMHLZJFZYGIIIQD-UHFFFAOYSA-N
XLogP1.18
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-amino-3-nitro-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-amino-3-nitro-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 15313319) is 2-amino-3-nitro-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-amino-3-nitro-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-amino-3-nitro-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Nc1[nH]n2c(=O)cc(-c3ccccc3)nc2c1[N+](=O)[O-].
What is the InChIKey of 2-amino-3-nitro-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is MHLZJFZYGIIIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3/c13-11-10(17(19)20)12-14-8(6-9(18)16(12)15-11)7-4-2-1-3-5-7/h1-6,15H,13H2.
What are the key properties of 2-amino-3-nitro-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-amino-3-nitro-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 271.24 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-nitro-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 15313319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).