2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide

C12H18N6O6 — CID 19530085

IUPAC2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)NCCN1CCOCC1
InChIInChI=1S/C12H18N6O6/c1-9-11(17(20)21)12(18(22)23)14-16(9)8-10(19)13-2-3-15-4-6-24-7-5-15/h2-8H2,1H3,(H,13,19)
InChIKeyQCZOOXFNZQCKOC-UHFFFAOYSA-N
MW342.31 g/mol
LogP-0.54
Rot. Bonds7

About 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide

2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 19530085) has the molecular formula C12H18N6O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID19530085
Molecular FormulaC12H18N6O6
Molecular Weight342.31 g/mol
Exact Mass342.13
IUPAC Name2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)NCCN1CCOCC1
InChIInChI=1S/C12H18N6O6/c1-9-11(17(20)21)12(18(22)23)14-16(9)8-10(19)13-2-3-15-4-6-24-7-5-15/h2-8H2,1H3,(H,13,19)
InChIKeyQCZOOXFNZQCKOC-UHFFFAOYSA-N
XLogP-0.54
TPSA145.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 19525666
1,3-dimethyl-N-(2-morpholin-4-ylethyl)-4-nitropyrazole-5-carboxamide
CID 19480855
2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)acetamide
CID 19529994
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 37496971
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 34521131
N-(2-morpholin-4-ylethyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19516114
1,5-dimethyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazole-3-carboxamide
CID 19266451
2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 171981638
2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 19522035
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-hydroxypropyl)acetamide
CID 43390149
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
CID 749623
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(2-hydroxyethyl)acetamide
CID 19529035

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide?
The IUPAC name of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide (CID 19530085) is 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide.
What is the SMILES notation for 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide?
The canonical SMILES for 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide is Cc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)NCCN1CCOCC1.
What is the InChIKey of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is QCZOOXFNZQCKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O6/c1-9-11(17(20)21)12(18(22)23)14-16(9)8-10(19)13-2-3-15-4-6-24-7-5-15/h2-8H2,1H3,(H,13,19).
What are the key properties of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide?
2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 342.31 g/mol, XLogP of -0.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 19530085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).