2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methyloxetan-3-yl)methyl]acetamide

C12H18N4O4 — CID 78956587

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methyloxetan-3-yl)methyl]acetamide
SMILESCc1nn(CC(=O)NCC2(C)COC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4/c1-8-11(16(18)19)9(2)15(14-8)4-10(17)13-5-12(3)6-20-7-12/h4-7H2,1-3H3,(H,13,17)
InChIKeyMIZWPTIANODATL-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.56
Rot. Bonds5

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methyloxetan-3-yl)methyl]acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methyloxetan-3-yl)methyl]acetamide (PubChem CID 78956587) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methyloxetan-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methyloxetan-3-yl)methyl]acetamide
PubChem CID78956587
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methyloxetan-3-yl)methyl]acetamide
SMILESCc1nn(CC(=O)NCC2(C)COC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4/c1-8-11(16(18)19)9(2)15(14-8)4-10(17)13-5-12(3)6-20-7-12/h4-7H2,1-3H3,(H,13,17)
InChIKeyMIZWPTIANODATL-UHFFFAOYSA-N
XLogP0.56
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.56
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'}

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Related Compounds

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-hydroxypropyl)acetamide
CID 43390149
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 34521131
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-4-methylpentyl)acetamide
CID 103770858
(3-methyloxetan-3-yl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 47589947
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-ethoxypropyl)acetamide
CID 19515867
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
CID 749623
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-propan-2-yloxypropyl)acetamide
CID 19515868
N-(tert-butylcarbamoyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 7277722
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-phenylpropyl)acetamide
CID 2100313
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3-diphenylpropyl)acetamide
CID 2563974

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methyloxetan-3-yl)methyl]acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methyloxetan-3-yl)methyl]acetamide (CID 78956587) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methyloxetan-3-yl)methyl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methyloxetan-3-yl)methyl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methyloxetan-3-yl)methyl]acetamide is Cc1nn(CC(=O)NCC2(C)COC2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methyloxetan-3-yl)methyl]acetamide?
The InChIKey is MIZWPTIANODATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-8-11(16(18)19)9(2)15(14-8)4-10(17)13-5-12(3)6-20-7-12/h4-7H2,1-3H3,(H,13,17).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methyloxetan-3-yl)methyl]acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methyloxetan-3-yl)methyl]acetamide has a molecular weight of 282.30 g/mol, XLogP of 0.56, 5 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-methyloxetan-3-yl)methyl]acetamide is sourced from PubChem (CID 78956587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).