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

C8H8N4O3 — CID 683547

IUPAC5,7-dimethyl-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-2-one
SMILESCc1cc(C)n2[nH]c(=O)c([N+](=O)[O-])c2n1
InChIInChI=1S/C8H8N4O3/c1-4-3-5(2)11-7(9-4)6(12(14)15)8(13)10-11/h3H,1-2H3,(H,10,13)
InChIKeyXMTWAYDEJOPLRC-UHFFFAOYSA-N
MW208.18 g/mol
LogP0.55
Rot. Bonds1

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

5,7-dimethyl-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-2-one (PubChem CID 683547) has the molecular formula C8H8N4O3 and a molecular weight of 208.18 g/mol. Its IUPAC name is 5,7-dimethyl-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-2-one.

Molecular Properties

Compound Name5,7-dimethyl-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-2-one
PubChem CID683547
Molecular FormulaC8H8N4O3
Molecular Weight208.18 g/mol
Exact Mass208.06
IUPAC Name5,7-dimethyl-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-2-one
SMILESCc1cc(C)n2[nH]c(=O)c([N+](=O)[O-])c2n1
InChIInChI=1S/C8H8N4O3/c1-4-3-5(2)11-7(9-4)6(12(14)15)8(13)10-11/h3H,1-2H3,(H,10,13)
InChIKeyXMTWAYDEJOPLRC-UHFFFAOYSA-N
XLogP0.55
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 50.55
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'}

Analyze 5,7-dimethyl-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-2-one?
The IUPAC name of 5,7-dimethyl-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-2-one (CID 683547) is 5,7-dimethyl-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-2-one.
What is the SMILES notation for 5,7-dimethyl-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-2-one?
The canonical SMILES for 5,7-dimethyl-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-2-one is Cc1cc(C)n2[nH]c(=O)c([N+](=O)[O-])c2n1.
What is the InChIKey of 5,7-dimethyl-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-2-one?
The InChIKey is XMTWAYDEJOPLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O3/c1-4-3-5(2)11-7(9-4)6(12(14)15)8(13)10-11/h3H,1-2H3,(H,10,13).
What are the key properties of 5,7-dimethyl-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-2-one?
5,7-dimethyl-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-2-one has a molecular weight of 208.18 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-2-one is sourced from PubChem (CID 683547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).