2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-ethoxypropyl)acetamide

C12H20N4O4 — CID 19515867

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-ethoxypropyl)acetamide
SMILESCCOCCCNC(=O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C12H20N4O4/c1-4-20-7-5-6-13-11(17)8-15-10(3)12(16(18)19)9(2)14-15/h4-8H2,1-3H3,(H,13,17)
InChIKeyCSXPOXDXRLQNSU-UHFFFAOYSA-N
MW284.32 g/mol
LogP0.95
Rot. Bonds8

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-ethoxypropyl)acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-ethoxypropyl)acetamide (PubChem CID 19515867) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-ethoxypropyl)acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-ethoxypropyl)acetamide
PubChem CID19515867
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-ethoxypropyl)acetamide
SMILESCCOCCCNC(=O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C12H20N4O4/c1-4-20-7-5-6-13-11(17)8-15-10(3)12(16(18)19)9(2)14-15/h4-8H2,1-3H3,(H,13,17)
InChIKeyCSXPOXDXRLQNSU-UHFFFAOYSA-N
XLogP0.95
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)acetamide
CID 19515868
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-hydroxypropyl)acetamide
CID 43390149
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19515769
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-phenylpropyl)acetamide
CID 2100313
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(N-ethylanilino)propyl]acetamide
CID 17405209
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
CID 19327986
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3-diphenylpropyl)acetamide
CID 2563974
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 17407098
N-[3-(benzimidazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 51215395
[2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 4783410
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 19557901
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-ethoxypropyl)acetamide
CID 19523534

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-ethoxypropyl)acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-ethoxypropyl)acetamide (CID 19515867) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-ethoxypropyl)acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-ethoxypropyl)acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-ethoxypropyl)acetamide is CCOCCCNC(=O)Cn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-ethoxypropyl)acetamide?
The InChIKey is CSXPOXDXRLQNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-4-20-7-5-6-13-11(17)8-15-10(3)12(16(18)19)9(2)14-15/h4-8H2,1-3H3,(H,13,17).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-ethoxypropyl)acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-ethoxypropyl)acetamide has a molecular weight of 284.32 g/mol, XLogP of 0.95, 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-(3-ethoxypropyl)acetamide is sourced from PubChem (CID 19515867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).