3-benzyl-7-methyl-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione

C13H12N4O2 — CID 135514566

IUPAC3-benzyl-7-methyl-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione
SMILESCc1cc2[nH]c(=O)n(Cc3ccccc3)c(=O)n2n1
InChIInChI=1S/C13H12N4O2/c1-9-7-11-14-12(18)16(13(19)17(11)15-9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,18)
InChIKeyASWFSKFSACKPJK-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.54
Rot. Bonds2

About 3-benzyl-7-methyl-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione

3-benzyl-7-methyl-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione (PubChem CID 135514566) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-benzyl-7-methyl-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-7-methyl-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione
PubChem CID135514566
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name3-benzyl-7-methyl-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione
SMILESCc1cc2[nH]c(=O)n(Cc3ccccc3)c(=O)n2n1
InChIInChI=1S/C13H12N4O2/c1-9-7-11-14-12(18)16(13(19)17(11)15-9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,18)
InChIKeyASWFSKFSACKPJK-UHFFFAOYSA-N
XLogP0.54
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-ol
CID 135459218
1-(3-Phenylazanyl-1,4,6,7-Tetrahydropyrazolo[4,3-C]pyridin-5-Yl)ethanone
CID 95828281
N-[4-(dimethylamino)-1-methyl-1H-indazol-3-yl]-N'-phenylurea
CID 2812681
N-(2-fluorophenyl)-N'-(1-methyl-3-phenyl-1H-pyrazol-5-yl)urea
CID 2815489
1-Benzyl-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea
CID 11057181
1-(2-Benzyl-5-methylpyrazol-3-yl)-3-(3,4-difluorophenyl)urea
CID 48750778
1-(3-(m-tolylamino)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone
CID 121365342
US9763922, Example 44
CID 121372691
1-[1-(cyclopropylmethyl)-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372879
1-[1-methyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372897
1-[1-benzyl-3-(3-methylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372898
3-(5-acetyl-3-(m-tolylamino)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)propanenitrile
CID 121373031

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-methyl-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione?
The IUPAC name of 3-benzyl-7-methyl-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione (CID 135514566) is 3-benzyl-7-methyl-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione.
What is the SMILES notation for 3-benzyl-7-methyl-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione?
The canonical SMILES for 3-benzyl-7-methyl-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione is Cc1cc2[nH]c(=O)n(Cc3ccccc3)c(=O)n2n1.
What is the InChIKey of 3-benzyl-7-methyl-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione?
The InChIKey is ASWFSKFSACKPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-9-7-11-14-12(18)16(13(19)17(11)15-9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,18).
What are the key properties of 3-benzyl-7-methyl-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione?
3-benzyl-7-methyl-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione has a molecular weight of 256.26 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-methyl-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione is sourced from PubChem (CID 135514566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).