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

C13H21N5O4 — CID 749080

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide
SMILESCc1nn(CC(=O)NCCN2CCOCC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O4/c1-10-13(18(20)21)11(2)17(15-10)9-12(19)14-3-4-16-5-7-22-8-6-16/h3-9H2,1-2H3,(H,14,19)
InChIKeyRGELYJOQVZPREK-UHFFFAOYSA-N
MW311.34 g/mol
LogP-0.14
Rot. Bonds6

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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 749080) has the molecular formula C13H21N5O4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID749080
Molecular FormulaC13H21N5O4
Molecular Weight311.34 g/mol
Exact Mass311.16
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide
SMILESCc1nn(CC(=O)NCCN2CCOCC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O4/c1-10-13(18(20)21)11(2)17(15-10)9-12(19)14-3-4-16-5-7-22-8-6-16/h3-9H2,1-2H3,(H,14,19)
InChIKeyRGELYJOQVZPREK-UHFFFAOYSA-N
XLogP-0.14
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide (CID 749080) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide is Cc1nn(CC(=O)NCCN2CCOCC2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is RGELYJOQVZPREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O4/c1-10-13(18(20)21)11(2)17(15-10)9-12(19)14-3-4-16-5-7-22-8-6-16/h3-9H2,1-2H3,(H,14,19).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 311.34 g/mol, XLogP of -0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 749080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).