2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pentan-3-ylethanesulfonamide

C12H22N4O4S — CID 17422367

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pentan-3-ylethanesulfonamide
SMILESCCC(CC)NS(=O)(=O)CCn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C12H22N4O4S/c1-5-11(6-2)14-21(19,20)8-7-15-10(4)12(16(17)18)9(3)13-15/h11,14H,5-8H2,1-4H3
InChIKeyZDMGOTYQNOSHIH-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.52
Rot. Bonds8

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pentan-3-ylethanesulfonamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pentan-3-ylethanesulfonamide (PubChem CID 17422367) has the molecular formula C12H22N4O4S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pentan-3-ylethanesulfonamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pentan-3-ylethanesulfonamide
PubChem CID17422367
Molecular FormulaC12H22N4O4S
Molecular Weight318.40 g/mol
Exact Mass318.14
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pentan-3-ylethanesulfonamide
SMILESCCC(CC)NS(=O)(=O)CCn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C12H22N4O4S/c1-5-11(6-2)14-21(19,20)8-7-15-10(4)12(16(17)18)9(3)13-15/h11,14H,5-8H2,1-4H3
InChIKeyZDMGOTYQNOSHIH-UHFFFAOYSA-N
XLogP1.52
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pentan-3-ylethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(pentan-3-ylamino)propan-2-ol
CID 63944874
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19557948
3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 4137846
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 19557901
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 60878381
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine
CID 102689139
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]thiophene-2-sulfonamide
CID 4775536
2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,3-diol
CID 65313152
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetaldehyde
CID 45157282
2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]butanoic acid
CID 43469345
5-(3,5-dimethyl-4-nitropyrazol-1-yl)pentanehydrazide
CID 63577216

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pentan-3-ylethanesulfonamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pentan-3-ylethanesulfonamide (CID 17422367) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pentan-3-ylethanesulfonamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pentan-3-ylethanesulfonamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pentan-3-ylethanesulfonamide is CCC(CC)NS(=O)(=O)CCn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pentan-3-ylethanesulfonamide?
The InChIKey is ZDMGOTYQNOSHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O4S/c1-5-11(6-2)14-21(19,20)8-7-15-10(4)12(16(17)18)9(3)13-15/h11,14H,5-8H2,1-4H3.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pentan-3-ylethanesulfonamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pentan-3-ylethanesulfonamide has a molecular weight of 318.40 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-pentan-3-ylethanesulfonamide is sourced from PubChem (CID 17422367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).