7-methyl-3-[(3-nitrophenyl)methyl]-6H-pyrazolo[4,3-d]triazin-4-one

C12H10N6O3 — CID 135858813

IUPAC7-methyl-3-[(3-nitrophenyl)methyl]-6H-pyrazolo[4,3-d]triazin-4-one
SMILESCc1[nH]nc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)nnc12
InChIInChI=1S/C12H10N6O3/c1-7-10-11(14-13-7)12(19)17(16-15-10)6-8-3-2-4-9(5-8)18(20)21/h2-5H,6H2,1H3,(H,13,14)
InChIKeyXJIZWIUCFYJURX-UHFFFAOYSA-N
MW286.25 g/mol
LogP0.78
Rot. Bonds3

About 7-methyl-3-[(3-nitrophenyl)methyl]-6H-pyrazolo[4,3-d]triazin-4-one

7-methyl-3-[(3-nitrophenyl)methyl]-6H-pyrazolo[4,3-d]triazin-4-one (PubChem CID 135858813) has the molecular formula C12H10N6O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is 7-methyl-3-[(3-nitrophenyl)methyl]-6H-pyrazolo[4,3-d]triazin-4-one.

Molecular Properties

Compound Name7-methyl-3-[(3-nitrophenyl)methyl]-6H-pyrazolo[4,3-d]triazin-4-one
PubChem CID135858813
Molecular FormulaC12H10N6O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC Name7-methyl-3-[(3-nitrophenyl)methyl]-6H-pyrazolo[4,3-d]triazin-4-one
SMILESCc1[nH]nc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)nnc12
InChIInChI=1S/C12H10N6O3/c1-7-10-11(14-13-7)12(19)17(16-15-10)6-8-3-2-4-9(5-8)18(20)21/h2-5H,6H2,1H3,(H,13,14)
InChIKeyXJIZWIUCFYJURX-UHFFFAOYSA-N
XLogP0.78
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

4-[(3-nitrophenyl)methyl]-1H-tetrazol-5-one
CID 150670367
1-[(3-nitrophenyl)methyl]tetrazol-5-amine
CID 777340
5-amino-1-[(3-nitrophenyl)methyl]triazole-4-carboxamide
CID 18558698
3-(4-ethoxyphenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7159581
3-bromo-5-methyl-1-[(3-nitrophenyl)methyl]pyrazole
CID 172847975
3,4-dimethyl-1-[(3-nitrophenyl)methyl]pyrano[3,2-d]pyrazol-6-one
CID 10424814
1-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]propan-1-one
CID 62728559
3-(3-fluorophenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7475967
2-[(3-nitrophenyl)methyl]-6-phenylpyridazin-3-one
CID 7659667
7-(4-chlorophenyl)-2-methyl-5-[(3-nitrophenyl)methyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906091
ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 101440422
6-(4-bromophenyl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one
CID 7663565

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-[(3-nitrophenyl)methyl]-6H-pyrazolo[4,3-d]triazin-4-one?
The IUPAC name of 7-methyl-3-[(3-nitrophenyl)methyl]-6H-pyrazolo[4,3-d]triazin-4-one (CID 135858813) is 7-methyl-3-[(3-nitrophenyl)methyl]-6H-pyrazolo[4,3-d]triazin-4-one.
What is the SMILES notation for 7-methyl-3-[(3-nitrophenyl)methyl]-6H-pyrazolo[4,3-d]triazin-4-one?
The canonical SMILES for 7-methyl-3-[(3-nitrophenyl)methyl]-6H-pyrazolo[4,3-d]triazin-4-one is Cc1[nH]nc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)nnc12.
What is the InChIKey of 7-methyl-3-[(3-nitrophenyl)methyl]-6H-pyrazolo[4,3-d]triazin-4-one?
The InChIKey is XJIZWIUCFYJURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O3/c1-7-10-11(14-13-7)12(19)17(16-15-10)6-8-3-2-4-9(5-8)18(20)21/h2-5H,6H2,1H3,(H,13,14).
What are the key properties of 7-methyl-3-[(3-nitrophenyl)methyl]-6H-pyrazolo[4,3-d]triazin-4-one?
7-methyl-3-[(3-nitrophenyl)methyl]-6H-pyrazolo[4,3-d]triazin-4-one has a molecular weight of 286.25 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-[(3-nitrophenyl)methyl]-6H-pyrazolo[4,3-d]triazin-4-one is sourced from PubChem (CID 135858813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).