N-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanesulfonamide

C11H21N5O4S — CID 106338169

IUPACN-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanesulfonamide
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NCCS(=O)(=O)NCC
InChIInChI=1S/C11H21N5O4S/c1-4-7-15-11(10(16(17)18)9(3)14-15)12-6-8-21(19,20)13-5-2/h12-13H,4-8H2,1-3H3
InChIKeyXAAUOOSPKJBFIF-UHFFFAOYSA-N
MW319.39 g/mol
LogP0.86
Rot. Bonds9

About N-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanesulfonamide

N-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanesulfonamide (PubChem CID 106338169) has the molecular formula C11H21N5O4S and a molecular weight of 319.39 g/mol. Its IUPAC name is N-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanesulfonamide.

Molecular Properties

Compound NameN-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanesulfonamide
PubChem CID106338169
Molecular FormulaC11H21N5O4S
Molecular Weight319.39 g/mol
Exact Mass319.13
IUPAC NameN-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanesulfonamide
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NCCS(=O)(=O)NCC
InChIInChI=1S/C11H21N5O4S/c1-4-7-15-11(10(16(17)18)9(3)14-15)12-6-8-21(19,20)13-5-2/h12-13H,4-8H2,1-3H3
InChIKeyXAAUOOSPKJBFIF-UHFFFAOYSA-N
XLogP0.86
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 50.86
H-Bond Donors ≤ 52
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-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013299
N-methyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66028978
N-(2,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66029159
3-methyl-N-(2-methylpropyl)-4-nitro-1-propylpyrazol-5-amine
CID 66013105
3-methyl-4-nitro-1-propyl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine
CID 66027801
3-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitro-1-propylpyrazol-5-amine
CID 66027804
3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitro-1-propylpyrazol-5-amine
CID 102914171
N-(2-ethylhexyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 107816609
3-methyl-N-[(1-methylcyclopentyl)methyl]-4-nitro-1-propylpyrazol-5-amine
CID 66028385
N-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013296
3-methyl-4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-propylpyrazol-5-amine
CID 106404584
N-ethyl-N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66013610

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanesulfonamide?
The IUPAC name of N-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanesulfonamide (CID 106338169) is N-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanesulfonamide.
What is the SMILES notation for N-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanesulfonamide?
The canonical SMILES for N-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanesulfonamide is CCCn1nc(C)c([N+](=O)[O-])c1NCCS(=O)(=O)NCC.
What is the InChIKey of N-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanesulfonamide?
The InChIKey is XAAUOOSPKJBFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O4S/c1-4-7-15-11(10(16(17)18)9(3)14-15)12-6-8-21(19,20)13-5-2/h12-13H,4-8H2,1-3H3.
What are the key properties of N-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanesulfonamide?
N-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanesulfonamide has a molecular weight of 319.39 g/mol, XLogP of 0.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanesulfonamide is sourced from PubChem (CID 106338169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).