4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,2-diethyl-1,4-thiazinane 1,1-dioxide

C13H22N4O4S — CID 133496927

IUPAC4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,2-diethyl-1,4-thiazinane 1,1-dioxide
SMILESCCC1(CC)CN(c2c([N+](=O)[O-])c(C)nn2C)CCS1(=O)=O
InChIInChI=1S/C13H22N4O4S/c1-5-13(6-2)9-16(7-8-22(13,20)21)12-11(17(18)19)10(3)14-15(12)4/h5-9H2,1-4H3
InChIKeyFFXKRPAUPZWHGG-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.43
Rot. Bonds4

About 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,2-diethyl-1,4-thiazinane 1,1-dioxide

4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,2-diethyl-1,4-thiazinane 1,1-dioxide (PubChem CID 133496927) has the molecular formula C13H22N4O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,2-diethyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,2-diethyl-1,4-thiazinane 1,1-dioxide
PubChem CID133496927
Molecular FormulaC13H22N4O4S
Molecular Weight330.41 g/mol
Exact Mass330.14
IUPAC Name4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,2-diethyl-1,4-thiazinane 1,1-dioxide
SMILESCCC1(CC)CN(c2c([N+](=O)[O-])c(C)nn2C)CCS1(=O)=O
InChIInChI=1S/C13H22N4O4S/c1-5-13(6-2)9-16(7-8-22(13,20)21)12-11(17(18)19)10(3)14-15(12)4/h5-9H2,1-4H3
InChIKeyFFXKRPAUPZWHGG-UHFFFAOYSA-N
XLogP1.43
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-dimethyl-4-nitropyrazol-5-yl)azepane
CID 47213588
1-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
CID 56574364
1-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazin-1-yl]-2-methylpropan-2-ol
CID 63938264
4-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-methylpiperazine-1-carboxamide
CID 71848680
N-[[1-(1,3-dimethyl-4-nitropyrazol-5-yl)piperidin-3-yl]methyl]propan-2-amine
CID 63241635
4-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzamide
CID 133496952
3-[[1-(1,3-dimethyl-4-nitropyrazol-5-yl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315434
(2S)-4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-methyl-1-methylsulfonylpiperazine
CID 136580781
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-methylpiperidine-4-carboxylic acid
CID 106742657
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(2-methylpyrrolidin-1-yl)piperidine
CID 133396201
4-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)azepan-4-ol
CID 107407478
5-(1,3-dimethyl-4-nitropyrazol-5-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 47213598

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,2-diethyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,2-diethyl-1,4-thiazinane 1,1-dioxide (CID 133496927) is 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,2-diethyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,2-diethyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,2-diethyl-1,4-thiazinane 1,1-dioxide is CCC1(CC)CN(c2c([N+](=O)[O-])c(C)nn2C)CCS1(=O)=O.
What is the InChIKey of 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,2-diethyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is FFXKRPAUPZWHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4S/c1-5-13(6-2)9-16(7-8-22(13,20)21)12-11(17(18)19)10(3)14-15(12)4/h5-9H2,1-4H3.
What are the key properties of 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,2-diethyl-1,4-thiazinane 1,1-dioxide?
4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,2-diethyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 330.41 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2,2-diethyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 133496927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).