4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one

C12H10Cl2N4O3S — CID 11717473

IUPAC4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one
SMILESCn1ncc2c1S(=O)(=O)NC(=O)N2Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H10Cl2N4O3S/c1-17-11-10(5-15-17)18(12(19)16-22(11,20)21)6-7-2-3-8(13)4-9(7)14/h2-5H,6H2,1H3,(H,16,19)
InChIKeyFQGQBGYYHKWPGH-UHFFFAOYSA-N
MW361.21 g/mol
LogP2.15
Rot. Bonds2

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

4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one (PubChem CID 11717473) has the molecular formula C12H10Cl2N4O3S and a molecular weight of 361.21 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one
PubChem CID11717473
Molecular FormulaC12H10Cl2N4O3S
Molecular Weight361.21 g/mol
Exact Mass359.99
IUPAC Name4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one
SMILESCn1ncc2c1S(=O)(=O)NC(=O)N2Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H10Cl2N4O3S/c1-17-11-10(5-15-17)18(12(19)16-22(11,20)21)6-7-2-3-8(13)4-9(7)14/h2-5H,6H2,1H3,(H,16,19)
InChIKeyFQGQBGYYHKWPGH-UHFFFAOYSA-N
XLogP2.15
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one
CID 24854684
4-[(2,4-dichlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-one
CID 50982347
1-[(2,4-dichlorophenyl)methyl]piperidine-2,6-dione
CID 94697420
N-[(2,4-dichlorophenyl)methyl]-1-methylindazol-5-amine
CID 59514230
N-[(2,4-dichlorophenyl)methyl]-1-methylindazol-6-amine
CID 59514308
2-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 170923995
(1R,2S,6S,7R)-4-[(2,4-dichlorophenyl)methyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 126387003
1-[(2,4-dichlorophenyl)methyl]-7-ethyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one
CID 6414500
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone
CID 19478863
4-[(2,4-dichlorophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2967024
4-[(2,4-dichlorophenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 51108757
4-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475940

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one?
The IUPAC name of 4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one (CID 11717473) is 4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one?
The canonical SMILES for 4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one is Cn1ncc2c1S(=O)(=O)NC(=O)N2Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one?
The InChIKey is FQGQBGYYHKWPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N4O3S/c1-17-11-10(5-15-17)18(12(19)16-22(11,20)21)6-7-2-3-8(13)4-9(7)14/h2-5H,6H2,1H3,(H,16,19).
What are the key properties of 4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one?
4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one has a molecular weight of 361.21 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one is sourced from PubChem (CID 11717473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).