3-nitro-4H-pyrazolo[1,5-a]pyrimidin-5-one

C6H4N4O3 — CID 137058878

IUPAC3-nitro-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESO=c1ccn2ncc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C6H4N4O3/c11-5-1-2-9-6(8-5)4(3-7-9)10(12)13/h1-3H,(H,8,11)
InChIKeyDIZHINPGGGRDRY-UHFFFAOYSA-N
MW180.12 g/mol
LogP-0.07
Rot. Bonds1

About 3-nitro-4H-pyrazolo[1,5-a]pyrimidin-5-one

3-nitro-4H-pyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 137058878) has the molecular formula C6H4N4O3 and a molecular weight of 180.12 g/mol. Its IUPAC name is 3-nitro-4H-pyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-nitro-4H-pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID137058878
Molecular FormulaC6H4N4O3
Molecular Weight180.12 g/mol
Exact Mass180.03
IUPAC Name3-nitro-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESO=c1ccn2ncc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C6H4N4O3/c11-5-1-2-9-6(8-5)4(3-7-9)10(12)13/h1-3H,(H,8,11)
InChIKeyDIZHINPGGGRDRY-UHFFFAOYSA-N
XLogP-0.07
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.12
LogP ≤ 5-0.07
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-nitro-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 3-nitro-4H-pyrazolo[1,5-a]pyrimidin-5-one (CID 137058878) is 3-nitro-4H-pyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 3-nitro-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 3-nitro-4H-pyrazolo[1,5-a]pyrimidin-5-one is O=c1ccn2ncc([N+](=O)[O-])c2[nH]1.
What is the InChIKey of 3-nitro-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is DIZHINPGGGRDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O3/c11-5-1-2-9-6(8-5)4(3-7-9)10(12)13/h1-3H,(H,8,11).
What are the key properties of 3-nitro-4H-pyrazolo[1,5-a]pyrimidin-5-one?
3-nitro-4H-pyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 180.12 g/mol, XLogP of -0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4H-pyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137058878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).