N-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine

C12H20N4O4S — CID 66027716

IUPACN-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
SMILESCc1nn(C(C)C)c(NC2CCS(=O)(=O)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4S/c1-8(2)15-12(11(16(17)18)9(3)14-15)13-10-4-6-21(19,20)7-5-10/h8,10,13H,4-7H2,1-3H3
InChIKeyJNAVRFYGBZNCPK-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.67
Rot. Bonds4

About N-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine

N-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine (PubChem CID 66027716) 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-propan-2-ylpyrazol-5-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
PubChem CID66027716
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC NameN-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
SMILESCc1nn(C(C)C)c(NC2CCS(=O)(=O)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4S/c1-8(2)15-12(11(16(17)18)9(3)14-15)13-10-4-6-21(19,20)7-5-10/h8,10,13H,4-7H2,1-3H3
InChIKeyJNAVRFYGBZNCPK-UHFFFAOYSA-N
XLogP1.67
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.67
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-(azetidin-3-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66188441
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CID 66026956
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-amine
CID 107173655
N-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66011549
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-amine
CID 66026983
N-(2,3-dimethylcyclopentyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66028515
N-(2-ethylcyclohexyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029462
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 130500598
N-(1,1-dioxothiolan-3-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013301
3-methyl-4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrazol-5-amine
CID 80564001
N-(2,2-dimethylpropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029461
3-methyl-N-[(2-methylcyclohexyl)methyl]-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029272

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine (CID 66027716) is N-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine is Cc1nn(C(C)C)c(NC2CCS(=O)(=O)CC2)c1[N+](=O)[O-].
What is the InChIKey of N-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine?
The InChIKey is JNAVRFYGBZNCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-8(2)15-12(11(16(17)18)9(3)14-15)13-10-4-6-21(19,20)7-5-10/h8,10,13H,4-7H2,1-3H3.
What are the key properties of N-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine?
N-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine has a molecular weight of 316.38 g/mol, XLogP of 1.67, 4 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-propan-2-ylpyrazol-5-amine is sourced from PubChem (CID 66027716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).