N-(1,1-dioxothian-3-yl)-1-methyl-4-nitro-3-propylpyrazol-5-amine

C12H20N4O4S — CID 66017880

IUPACN-(1,1-dioxothian-3-yl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
SMILESCCCc1nn(C)c(NC2CCCS(=O)(=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4S/c1-3-5-10-11(16(17)18)12(15(2)14-10)13-9-6-4-7-21(19,20)8-9/h9,13H,3-8H2,1-2H3
InChIKeyZXLSTXFDWIMALM-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.27
Rot. Bonds5

About N-(1,1-dioxothian-3-yl)-1-methyl-4-nitro-3-propylpyrazol-5-amine

N-(1,1-dioxothian-3-yl)-1-methyl-4-nitro-3-propylpyrazol-5-amine (PubChem CID 66017880) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-(1,1-dioxothian-3-yl)-1-methyl-4-nitro-3-propylpyrazol-5-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-3-yl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
PubChem CID66017880
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC NameN-(1,1-dioxothian-3-yl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
SMILESCCCc1nn(C)c(NC2CCCS(=O)(=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4S/c1-3-5-10-11(16(17)18)12(15(2)14-10)13-9-6-4-7-21(19,20)8-9/h9,13H,3-8H2,1-2H3
InChIKeyZXLSTXFDWIMALM-UHFFFAOYSA-N
XLogP1.27
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.27
H-Bond Donors ≤ 51
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

N-cyclobutyl-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66017295
N-cyclopentyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66015162
N-[(1,1-dioxothiolan-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 81041641
5-N-(1,1-dioxothiolan-3-yl)-1-methyl-3-propylpyrazole-4,5-diamine
CID 66018055
N-cyclopropyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66014763
N-(1,1-dioxothiolan-3-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013301
1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cycloheptane-1,2-diamine
CID 66017704
N-(2,2-dimethylcyclopropyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66018457
1-methyl-N-(1-methylcyclopentyl)-4-nitro-3-propylpyrazol-5-amine
CID 66017867
3-ethyl-1-methyl-N-(4-methylcyclohexyl)-4-nitropyrazol-5-amine
CID 66014368
1,3-dimethyl-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)piperidin-4-amine
CID 114504856
N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-3-amine
CID 66016422

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-3-yl)-1-methyl-4-nitro-3-propylpyrazol-5-amine?
The IUPAC name of N-(1,1-dioxothian-3-yl)-1-methyl-4-nitro-3-propylpyrazol-5-amine (CID 66017880) is N-(1,1-dioxothian-3-yl)-1-methyl-4-nitro-3-propylpyrazol-5-amine.
What is the SMILES notation for N-(1,1-dioxothian-3-yl)-1-methyl-4-nitro-3-propylpyrazol-5-amine?
The canonical SMILES for N-(1,1-dioxothian-3-yl)-1-methyl-4-nitro-3-propylpyrazol-5-amine is CCCc1nn(C)c(NC2CCCS(=O)(=O)C2)c1[N+](=O)[O-].
What is the InChIKey of N-(1,1-dioxothian-3-yl)-1-methyl-4-nitro-3-propylpyrazol-5-amine?
The InChIKey is ZXLSTXFDWIMALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-3-5-10-11(16(17)18)12(15(2)14-10)13-9-6-4-7-21(19,20)8-9/h9,13H,3-8H2,1-2H3.
What are the key properties of N-(1,1-dioxothian-3-yl)-1-methyl-4-nitro-3-propylpyrazol-5-amine?
N-(1,1-dioxothian-3-yl)-1-methyl-4-nitro-3-propylpyrazol-5-amine has a molecular weight of 316.38 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-3-yl)-1-methyl-4-nitro-3-propylpyrazol-5-amine is sourced from PubChem (CID 66017880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).