1-ethyl-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide

C9H15N3O2S — CID 105357334

IUPAC1-ethyl-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide
SMILESCCn1nc(C)c2c1S(=O)(=O)CCCN2
InChIInChI=1S/C9H15N3O2S/c1-3-12-9-8(7(2)11-12)10-5-4-6-15(9,13)14/h10H,3-6H2,1-2H3
InChIKeyWOLHGYPVQJMRAX-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.80
Rot. Bonds1

About 1-ethyl-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide

1-ethyl-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide (PubChem CID 105357334) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 1-ethyl-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide.

Molecular Properties

Compound Name1-ethyl-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide
PubChem CID105357334
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name1-ethyl-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide
SMILESCCn1nc(C)c2c1S(=O)(=O)CCCN2
InChIInChI=1S/C9H15N3O2S/c1-3-12-9-8(7(2)11-12)10-5-4-6-15(9,13)14/h10H,3-6H2,1-2H3
InChIKeyWOLHGYPVQJMRAX-UHFFFAOYSA-N
XLogP0.80
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-3-methyl-8,8-dioxo-6,7-dihydro-4H-pyrazolo[5,4-b][1,4]thiazepin-5-one
CID 105357092
3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-2-one
CID 104679197
3-ethyl-5-methyl-11,11-dioxo-11λ6-thia-1,3,4,7-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one
CID 105357170
3-[(4-amino-1-ethyl-3-methylpyrazol-5-yl)amino]piperidin-2-one
CID 66012065
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,1-dioxo-1,4-thiazinan-3-yl)propan-2-one
CID 116595426
1-ethyl-3,5-dimethyl-4-[(2R)-pyrrolidin-2-yl]pyrazole
CID 99978633
4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,4-thiazepane 1,1-dioxide
CID 114083665
1-ethyl-3-methyl-4,5,6,7-tetrahydroindazole
CID 121292185
1,5-diethyl-3,4-dimethylpyrazole;ethane
CID 177243767
1-(1-ethyl-3,5-dimethylpyrazol-4-yl)piperazine
CID 117124669
4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]pyrrolidin-2-one
CID 106189404
N-(1,1-dioxothian-4-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-amine
CID 142701372

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide?
The IUPAC name of 1-ethyl-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide (CID 105357334) is 1-ethyl-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide.
What is the SMILES notation for 1-ethyl-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide?
The canonical SMILES for 1-ethyl-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide is CCn1nc(C)c2c1S(=O)(=O)CCCN2.
What is the InChIKey of 1-ethyl-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide?
The InChIKey is WOLHGYPVQJMRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-3-12-9-8(7(2)11-12)10-5-4-6-15(9,13)14/h10H,3-6H2,1-2H3.
What are the key properties of 1-ethyl-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide?
1-ethyl-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide has a molecular weight of 229.30 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide is sourced from PubChem (CID 105357334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).