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

C13H21N5O4 — CID 3099445

IUPAC2-(5-methyl-3-nitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)NCCCN1CCOCC1
InChIInChI=1S/C13H21N5O4/c1-11-9-12(18(20)21)15-17(11)10-13(19)14-3-2-4-16-5-7-22-8-6-16/h9H,2-8,10H2,1H3,(H,14,19)
InChIKeyBATGESBONXXJBN-UHFFFAOYSA-N
MW311.34 g/mol
LogP-0.06
Rot. Bonds7

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

2-(5-methyl-3-nitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 3099445) has the molecular formula C13H21N5O4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-(5-methyl-3-nitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(5-methyl-3-nitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide
PubChem CID3099445
Molecular FormulaC13H21N5O4
Molecular Weight311.34 g/mol
Exact Mass311.16
IUPAC Name2-(5-methyl-3-nitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)NCCCN1CCOCC1
InChIInChI=1S/C13H21N5O4/c1-11-9-12(18(20)21)15-17(11)10-13(19)14-3-2-4-16-5-7-22-8-6-16/h9H,2-8,10H2,1H3,(H,14,19)
InChIKeyBATGESBONXXJBN-UHFFFAOYSA-N
XLogP-0.06
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-nitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide?
The IUPAC name of 2-(5-methyl-3-nitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide (CID 3099445) is 2-(5-methyl-3-nitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide.
What is the SMILES notation for 2-(5-methyl-3-nitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide?
The canonical SMILES for 2-(5-methyl-3-nitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide is Cc1cc([N+](=O)[O-])nn1CC(=O)NCCCN1CCOCC1.
What is the InChIKey of 2-(5-methyl-3-nitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide?
The InChIKey is BATGESBONXXJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O4/c1-11-9-12(18(20)21)15-17(11)10-13(19)14-3-2-4-16-5-7-22-8-6-16/h9H,2-8,10H2,1H3,(H,14,19).
What are the key properties of 2-(5-methyl-3-nitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide?
2-(5-methyl-3-nitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 311.34 g/mol, XLogP of -0.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-nitropyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 3099445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).