8-(4-nitrophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C11H7N5O3 — CID 135789665

IUPAC8-(4-nitrophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]cnc2c(-c3ccc([N+](=O)[O-])cc3)cnn12
InChIInChI=1S/C11H7N5O3/c17-11-13-6-12-10-9(5-14-15(10)11)7-1-3-8(4-2-7)16(18)19/h1-6H,(H,12,13,17)
InChIKeyRXTJYPGMMINKBA-UHFFFAOYSA-N
MW257.21 g/mol
LogP0.99
Rot. Bonds2

About 8-(4-nitrophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

8-(4-nitrophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 135789665) has the molecular formula C11H7N5O3 and a molecular weight of 257.21 g/mol. Its IUPAC name is 8-(4-nitrophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-nitrophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID135789665
Molecular FormulaC11H7N5O3
Molecular Weight257.21 g/mol
Exact Mass257.05
IUPAC Name8-(4-nitrophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]cnc2c(-c3ccc([N+](=O)[O-])cc3)cnn12
InChIInChI=1S/C11H7N5O3/c17-11-13-6-12-10-9(5-14-15(10)11)7-1-3-8(4-2-7)16(18)19/h1-6H,(H,12,13,17)
InChIKeyRXTJYPGMMINKBA-UHFFFAOYSA-N
XLogP0.99
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 50.99
H-Bond Donors ≤ 51
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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Related Compounds

8-[4-(benzenesulfonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 135789621
4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-N-pyrimidin-2-ylbenzenesulfonamide
CID 135789550
7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine
CID 164575701
2-chloro-N,N-dimethyl-4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)benzenesulfonamide
CID 135789603
8-[4-(benzenesulfonyl)-3-methylphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 135789640
cyclopenta-1,3-diene;7-cyclopenta-2,4-dien-1-yl-3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine;iron(2+)
CID 164575700
6-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 131865111
ethyl (2S)-2-[3-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 163637933
8-(4-nitrophenyl)-1,4-dihydro-[1,2,4]triazolo[5,1-f]purin-5-one
CID 136854448
8-[4-(4-hydroxyphenyl)sulfanyl-3-methoxyphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136784366
4-(4-nitrophenyl)-1H-pyrazol-5-amine
CID 28688793
ethane;4-(4-nitrophenyl)-1H-benzimidazole
CID 142402011

Frequently Asked Questions

What is the IUPAC name of 8-(4-nitrophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4-nitrophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 135789665) is 8-(4-nitrophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(4-nitrophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-nitrophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is O=c1[nH]cnc2c(-c3ccc([N+](=O)[O-])cc3)cnn12.
What is the InChIKey of 8-(4-nitrophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is RXTJYPGMMINKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O3/c17-11-13-6-12-10-9(5-14-15(10)11)7-1-3-8(4-2-7)16(18)19/h1-6H,(H,12,13,17).
What are the key properties of 8-(4-nitrophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-nitrophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 257.21 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-nitrophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 135789665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).