4-benzyl-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one

C12H12N4O3S — CID 11500261

IUPAC4-benzyl-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one
SMILESCn1ncc2c1S(=O)(=O)NC(=O)N2Cc1ccccc1
InChIInChI=1S/C12H12N4O3S/c1-15-11-10(7-13-15)16(12(17)14-20(11,18)19)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,14,17)
InChIKeyPPCIOSDYEYSOKE-UHFFFAOYSA-N
MW292.32 g/mol
LogP0.84
Rot. Bonds2

About 4-benzyl-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one

4-benzyl-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one (PubChem CID 11500261) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 4-benzyl-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one.

Molecular Properties

Compound Name4-benzyl-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one
PubChem CID11500261
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name4-benzyl-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one
SMILESCn1ncc2c1S(=O)(=O)NC(=O)N2Cc1ccccc1
InChIInChI=1S/C12H12N4O3S/c1-15-11-10(7-13-15)16(12(17)14-20(11,18)19)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,14,17)
InChIKeyPPCIOSDYEYSOKE-UHFFFAOYSA-N
XLogP0.84
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-chlorophenyl)methyl]-7-methyl-1,1-dioxo-4H-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one
CID 16077686
2-Benzyl-4-[(2-chlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one
CID 24854620
Pyrazolo(4,3-e)-1,2,4-thiadiazin-3(2H)-one, 4,6-dihydro-4,6-dimethyl-2-(phenylmethyl)-, 1,1-dioxide
CID 472038
Pyrazolo(4,3-e)-1,2,4-thiadiazin-3(2H)-one, 4-ethyl-4,6-dihydro-6-methyl-2-(phenylmethyl)-, 1,1-dioxide
CID 472039
2-[2-[(3-Chlorophenyl)methyl]-7-methyl-1,1,3-trioxo-pyrazolo[4,3-e][1,2,4]thiadiazin-4-yl]acetonitrile
CID 16077687
4-Benzyl-2-[(3-chlorophenyl)methyl]-7-methyl-1,1-dioxo-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one
CID 16077688
2-[(3-Chlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-7-methyl-1,1-dioxo-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one
CID 16077691
2-[(3-Chlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-7-methyl-1,1-dioxo-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one
CID 16077692
4-[(2-Chlorophenyl)methyl]-2-[(3-chlorophenyl)methyl]-7-methyl-1,1-dioxo-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one
CID 16077693
2,4-Bis[(3-chlorophenyl)methyl]-7-methyl-1,1-dioxo-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one
CID 16077694
2-[(3-Chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]-7-methyl-1,1-dioxo-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one
CID 16077695
2-[(3-Chlorophenyl)methyl]-4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxo-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one
CID 16077696

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one?
The IUPAC name of 4-benzyl-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one (CID 11500261) is 4-benzyl-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one.
What is the SMILES notation for 4-benzyl-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one?
The canonical SMILES for 4-benzyl-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one is Cn1ncc2c1S(=O)(=O)NC(=O)N2Cc1ccccc1.
What is the InChIKey of 4-benzyl-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one?
The InChIKey is PPCIOSDYEYSOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-15-11-10(7-13-15)16(12(17)14-20(11,18)19)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,14,17).
What are the key properties of 4-benzyl-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one?
4-benzyl-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one has a molecular weight of 292.32 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one is sourced from PubChem (CID 11500261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).