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

C16H20N4O3S — CID 11602696

IUPAC4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one
SMILESCn1ncc2c1S(=O)(=O)NC(=O)N2Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H20N4O3S/c1-16(2,3)12-7-5-11(6-8-12)10-20-13-9-17-19(4)14(13)24(22,23)18-15(20)21/h5-9H,10H2,1-4H3,(H,18,21)
InChIKeyHYJBCWPOLRABLP-UHFFFAOYSA-N
MW348.43 g/mol
LogP2.14
Rot. Bonds2

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

4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one (PubChem CID 11602696) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one.

Molecular Properties

Compound Name4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one
PubChem CID11602696
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one
SMILESCn1ncc2c1S(=O)(=O)NC(=O)N2Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H20N4O3S/c1-16(2,3)12-7-5-11(6-8-12)10-20-13-9-17-19(4)14(13)24(22,23)18-15(20)21/h5-9H,10H2,1-4H3,(H,18,21)
InChIKeyHYJBCWPOLRABLP-UHFFFAOYSA-N
XLogP2.14
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.14
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
4-Benzyl-7-methyl-1,1-dioxo-pyrazolo[4,3-e][1,2,4]thiadiazin-3-one
CID 11500261

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one?
The IUPAC name of 4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one (CID 11602696) is 4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one.
What is the SMILES notation for 4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one?
The canonical SMILES for 4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one is Cn1ncc2c1S(=O)(=O)NC(=O)N2Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one?
The InChIKey is HYJBCWPOLRABLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-16(2,3)12-7-5-11(6-8-12)10-20-13-9-17-19(4)14(13)24(22,23)18-15(20)21/h5-9H,10H2,1-4H3,(H,18,21).
What are the key properties of 4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one?
4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one has a molecular weight of 348.43 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one is sourced from PubChem (CID 11602696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).