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

C13H20N6O6 — CID 19529895

IUPAC2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)NCCCN1CCOCC1
InChIInChI=1S/C13H20N6O6/c1-10-12(18(21)22)13(19(23)24)15-17(10)9-11(20)14-3-2-4-16-5-7-25-8-6-16/h2-9H2,1H3,(H,14,20)
InChIKeyQKTKQFRFDOWSKC-UHFFFAOYSA-N
MW356.34 g/mol
LogP-0.15
Rot. Bonds8

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

2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 19529895) has the molecular formula C13H20N6O6 and a molecular weight of 356.34 g/mol. Its IUPAC name is 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide
PubChem CID19529895
Molecular FormulaC13H20N6O6
Molecular Weight356.34 g/mol
Exact Mass356.14
IUPAC Name2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)NCCCN1CCOCC1
InChIInChI=1S/C13H20N6O6/c1-10-12(18(21)22)13(19(23)24)15-17(10)9-11(20)14-3-2-4-16-5-7-25-8-6-16/h2-9H2,1H3,(H,14,20)
InChIKeyQKTKQFRFDOWSKC-UHFFFAOYSA-N
XLogP-0.15
TPSA145.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide?
The IUPAC name of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide (CID 19529895) is 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide.
What is the SMILES notation for 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide?
The canonical SMILES for 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide is Cc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)NCCCN1CCOCC1.
What is the InChIKey of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide?
The InChIKey is QKTKQFRFDOWSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O6/c1-10-12(18(21)22)13(19(23)24)15-17(10)9-11(20)14-3-2-4-16-5-7-25-8-6-16/h2-9H2,1H3,(H,14,20).
What are the key properties of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide?
2-(5-methyl-3,4-dinitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 356.34 g/mol, XLogP of -0.15, 8 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-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 19529895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).