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

C12H20N4O4S — CID 66011549

IUPACN-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H20N4O4S/c1-3-6-15-12(11(16(17)18)9(2)14-15)13-10-4-7-21(19,20)8-5-10/h10,13H,3-8H2,1-2H3
InChIKeyYPVGQKDCEMBNBK-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.50
Rot. Bonds5

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

N-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine (PubChem CID 66011549) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
PubChem CID66011549
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC NameN-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H20N4O4S/c1-3-6-15-12(11(16(17)18)9(2)14-15)13-10-4-7-21(19,20)8-5-10/h10,13H,3-8H2,1-2H3
InChIKeyYPVGQKDCEMBNBK-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
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-(1,1-dioxothiolan-3-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013301
N-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66027716
1-ethyl-3-methyl-N-(4-methylcyclohexyl)-4-nitropyrazol-5-amine
CID 66010827
5-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]piperidin-2-one
CID 66027997
N-(2,2-dimethyloxan-4-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 83037075
N-cyclohexyl-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 66012574
1-ethyl-N-(4-ethylcyclohexyl)-3-methyl-4-nitropyrazol-5-amine
CID 66011038
3-methyl-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propylpyrazol-5-amine
CID 80715312
N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013299
4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid
CID 66013550
3-methyl-N-(1-methylcyclopropyl)-4-nitro-1-propylpyrazol-5-amine
CID 113485574
3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclobutan-1-ol
CID 66011060

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine (CID 66011549) is N-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine is CCCn1nc(C)c([N+](=O)[O-])c1NC1CCS(=O)(=O)CC1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine?
The InChIKey is YPVGQKDCEMBNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-3-6-15-12(11(16(17)18)9(2)14-15)13-10-4-7-21(19,20)8-5-10/h10,13H,3-8H2,1-2H3.
What are the key properties of N-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine?
N-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine has a molecular weight of 316.38 g/mol, XLogP of 1.50, 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-4-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine is sourced from PubChem (CID 66011549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).